February 2010 Archives by date

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Starting: Mon Feb 1 01:17:41 CEST 2010
Ending: Sun Feb 28 21:25:37 CEST 2010
Messages: 649

[gmx-users] rdf Dallas B. Warren
[gmx-users] rdf chris.neale at utoronto.ca
[gmx-users] rdf nishap.patel at utoronto.ca
[gmx-users] rdf chris.neale at utoronto.ca
[gmx-users] Hydrogen molecule topology error Nataraj
[gmx-users] J-walking REMD Mark Abraham
[gmx-users] error: Cannot compile and link MPI code with mpicc Sarath Kumar
[gmx-users] error: Cannot compile and link MPI code with mpicc Chandan Choudhury
[gmx-users] Hydrogen molecule topology error Mark Abraham
[gmx-users] error: Cannot compile and link MPI code with mpicc Mark Abraham
[gmx-users] J-walking REMD David van der Spoel
[gmx-users] J-walking REMD Mark Abraham
[gmx-users] Re:J-walking REMD David Parcej
[gmx-users] error: Cannot compile and link MPI code with mpicc Sarath Kumar
[gmx-users] H2 topology 011013021-Jyotsna
[gmx-users] Re : MPI bharat gupta
[gmx-users] error: Cannot compile and link MPI code with mpicc Mark Abraham
[gmx-users] Re : MPI Mark Abraham
[gmx-users] H2 topology David van der Spoel
[gmx-users] tutorial for ionic liquid Catarina Nunes
[gmx-users] tutorial for ionic liquid Justin A. Lemkul
[gmx-users] non-equilibrium MD simulations oguz gurbulak
[gmx-users] non-equilibrium MD simulations Justin A. Lemkul
[gmx-users] Re: error: Cannot compile and link MPI code with mpicc Sarath Kumar
[gmx-users] Re: tutorial for ionic liquid Vitaly V. Chaban
[gmx-users] error: Cannot compile and link MPI code with mpicc Chandan Choudhury
[gmx-users] perl scripts to convert CHARMM ff in GROMACS ABEL Stephane 175950
[gmx-users] Fwd: Help for REMD Mark Abraham
[gmx-users] perl scripts to convert CHARMM ff in GROMACS Mark Abraham
[gmx-users] [OT] Software package for discontinuous molecular dynamics? (DMD) ms
[gmx-users] Re: density problems when switching from md to sd integrator Aymeric Naômé
[gmx-users] Re: density problems when switching from md to sd integrator Berk Hess
[gmx-users] [OT] Software package for discontinuous molecular dynamics? (DMD) David van der Spoel
[gmx-users] g_analyze - negative parameters Maximilian Andrews
[gmx-users] H2 topology 011013021-Jyotsna
[gmx-users] PCA tutorial rituraj purohit
[gmx-users] PCA tutorial Justin A. Lemkul
[gmx-users] Regarding Trjconv.and ligand -protein complex simulation....... PAVAN PAYGHAN
[gmx-users] H2 topology Mark Abraham
[gmx-users] Regarding Trjconv.and ligand -protein complex simulation....... Mark Abraham
[gmx-users] Hydrogen bond tutorial leila karami
[gmx-users] g_analyze - negative parameters Berk Hess
[gmx-users] perl scripts to convert CHARMM ff in GROMACS: [solved] ABEL Stephane 175950
[gmx-users] problem with position restraints: X0 set to zero Julian Garrec
[gmx-users] perl scripts to convert CHARMM ff in GROMACS Pär Bjelkmar
[gmx-users] Buckingham to Lennard-Jones Matteus Lindgren
[gmx-users] H2 topology 011013021-Jyotsna
[gmx-users] Buckingham to Lennard-Jones XAvier Periole
[gmx-users] problem with position restraints: X0 set to zero Justin A. Lemkul
[gmx-users] Hydrogen bond tutorial Justin A. Lemkul
[gmx-users] H2 topology Justin A. Lemkul
[gmx-users] Hydrogen bond tutorial Erik Marklund
[gmx-users] H2 topology Thomas Piggot
[gmx-users] H2 topology Justin A. Lemkul
[gmx-users] Remove my email monika at lncc.br
[gmx-users] Re: Buckingham to Lennard-Jones (Matteus Lindgren) Matteus Lindgren
[gmx-users] Energy via residue afsaneh maleki
[gmx-users] Remove my email Justin A. Lemkul
[gmx-users] Energy via residue Justin A. Lemkul
[gmx-users] Re: Buckingham to Lennard-Jones (Matteus Lindgren) XAvier Periole
[gmx-users] last line in .gro file Vishal Agarwal
[gmx-users] Checkpointing Jack Shultz
[gmx-users] [OT] Software package for discontinuous molecular dynamics? (DMD) ms
[gmx-users] last line in .gro file Justin A. Lemkul
[gmx-users] last line in .gro file Vishal Agarwal
[gmx-users] last line in .gro file Justin A. Lemkul
[gmx-users] last line in .gro file Vishal Agarwal
[gmx-users] last line in .gro file Justin A. Lemkul
[gmx-users] Replica Exchange MD on more than 64 processors Sebastian Breuers
[gmx-users] Replica Exchange MD on more than 64 processors Sebastian Breuers
[gmx-users] Replica Exchange MD on more than 64 processors Berk Hess
[gmx-users] last line in .gro file Vishal Agarwal
[gmx-users] last line in .gro file Erik Marklund
[gmx-users] last line in .gro file Tsjerk Wassenaar
[gmx-users] [OT] Software package for discontinuous molecular dynamics? (DMD) David van der Spoel
[gmx-users] [OT] Software package for discontinuous molecular dynamics? (DMD) ms
[gmx-users] Replica Exchange MD on more than 64 processors Mark Abraham
[gmx-users] Checkpointing Mark Abraham
[gmx-users] Hessian Matrix #ZHAO LINA#
[gmx-users] Hessian Matrix Justin A. Lemkul
[gmx-users] Restrained Molecule is Moving Jennifer Casey
[gmx-users] Restrained Molecule is Moving Justin A. Lemkul
[gmx-users] Restrained Molecule is Moving Jennifer Casey
[gmx-users] Restrained Molecule is Moving Justin A. Lemkul
[gmx-users] last line in .gro file Vishal Agarwal
[gmx-users] Re: Hessian Matrix #ZHAO LINA#
[gmx-users] Re: Hessian Matrix Justin A. Lemkul
[gmx-users] Checkpointing Jack Shultz
[gmx-users] GROMOS96 parameters in itp file obtained from PRODRG sulatha M. S
[gmx-users] Checkpointing Mark Abraham
[gmx-users] Checkpointing Jack Shultz
[gmx-users] Checkpointing Mark Abraham
[gmx-users] GROMOS96 parameters in itp file obtained from PRODRG Mark Abraham
[gmx-users] H2 topology 011013021-Jyotsna
[gmx-users] [OT] Software package for discontinuous molecular dynamics? (DMD) David van der Spoel
[gmx-users] H2 topology David van der Spoel
[gmx-users] problem with position restraints: X0 set to zero Julian Garrec
[gmx-users] H2 topology 011013021-Jyotsna
[gmx-users] non-equilibrium MD simulations oguz gurbulak
[gmx-users] surface amino acids Morteza Khabiri
[gmx-users] H2 topology David van der Spoel
[gmx-users] H2 topology Mark Abraham
[gmx-users] surface amino acids Mark Abraham
[gmx-users] GROMOS96 parameters in itp file obtained from PRODRG Justin A. Lemkul
[gmx-users] non-equilibrium MD simulations Justin A. Lemkul
[gmx-users] Replica Exchange MD on more than 64 processors Sebastian Breuers
[gmx-users] GROMOS96 parameters in itp file obtained from PRODRG sulatha M. S
[gmx-users] itp file anirban polley
[gmx-users] itp file Justin A. Lemkul
[gmx-users] itp file Sebastian Breuers
[gmx-users] GROMOS96 parameters in itp file obtained from PRODRG Justin A. Lemkul
[gmx-users] rmsd value discrepancy from g_rms & g_cluster Segun Jung
[gmx-users] rmsd value discrepancy from g_rms & g_cluster Justin A. Lemkul
[gmx-users] g_anaeig -over: exact overlap definition? Sebastian Stolzenberg
[gmx-users] grompp in GROMACS 4 edmund lee
[gmx-users] grompp in GROMACS 4 Mark Abraham
[gmx-users] grompp in GROMACS 4 Itamar Kass
[gmx-users] g_anaeig -over: exact overlap definition? Sebastian Stolzenberg
[gmx-users] H2 topology 011013021-Jyotsna
[gmx-users] Re: tutorial for ionic liquid Vitaly V. Chaban
[gmx-users] H2 topology Mark Abraham
[gmx-users] Ligand coming out while trying Drug-enzyme tutorial vivek sharma
[gmx-users] Ligand coming out while trying Drug-enzyme tutorial vivek sharma
[gmx-users] Ligand coming out while trying Drug-enzyme tutorial Mark Abraham
[gmx-users] CHARMM TIP3-Water with GMX Stephane Abel
[gmx-users] ice.pdb&ice.itp fairuz zulkifli
[gmx-users] ice.pdb&ice.itp Justin A. Lemkul
[gmx-users] ice.pdb&ice.itp Ran Friedman
[gmx-users] bonds section in the topology file Amir Marcovitz
[gmx-users] bonds section in the topology file Justin A. Lemkul
[gmx-users] a simple doubt about g_rms Miguel Quiliano Meza
[gmx-users] extending simulation confusion? nishap.patel at utoronto.ca
[gmx-users] a simple doubt about g_rms Justin A. Lemkul
[gmx-users] extending simulation confusion? Justin A. Lemkul
[gmx-users] grompp in GROMACS 4 edmund lee
[gmx-users] grompp in GROMACS 4 Matthew L. Danielson
[gmx-users] grompp in GROMACS 4 Justin A. Lemkul
[gmx-users] bonds section in the topology file Amir Marcovitz
[gmx-users] bonds section in the topology file Justin A. Lemkul
[gmx-users] ATP for Chandan Choudhury
[gmx-users] Re: CHARMM TIP3-Water with GMX Pär Bjelkmar
[gmx-users] RE: gmx-users Digest, Vol 70, Issue 31 intra\sa175950
[gmx-users] ATP for Thomas Piggot
[gmx-users] gromacs harmonic bond constant Vitaly V. Chaban
[gmx-users] gromacs harmonic bond constant Erik Marklund
[gmx-users] Re: [ gromacs harmonic bond constant Vitaly V. Chaban
[gmx-users] x2top and bonds. No forcefield type for atom S (2) with 3 bonds Vitaly V. Chaban
[gmx-users] problems with intel I7 (2.67 GHz) Martti Louhivuori
[gmx-users] x2top and bonds. No forcefield type for atom S (2) with 3 bonds Justin A. Lemkul
[gmx-users] Re: x2top and bonds. No forcefield type for atom S (2) with 3 bonds Vitaly V. Chaban
[gmx-users] Re: x2top and bonds. No forcefield type for atom S (2) with 3 bonds Justin A. Lemkul
[gmx-users] Re: x2top and bonds. No forcefield type for atom S (2) with 3 bonds Vitaly V. Chaban
[gmx-users] Topology file for phosphothreonine (TPO) for OPLS force field Antoine Delmotte
[gmx-users] Topology file for phosphothreonine (TPO) for OPLS force field Justin A. Lemkul
[gmx-users] ATP for Chandan Choudhury
[gmx-users] Lennard-Jones Rdf plot Lum Nforbi
Fwd: [gmx-users] Re: x2top and bonds. No forcefield type for atom S (2) with 3 bonds Vitaly V. Chaban
[gmx-users] Lennard-Jones Rdf plot Justin A. Lemkul
Fwd: [gmx-users] Re: x2top and bonds. No forcefield type for atom S (2) with 3 bonds Justin A. Lemkul
[gmx-users] ATP for TJ Piggot
Fwd: [gmx-users] Re: x2top and bonds. No forcefield type for atom S (2) with 3 bonds Vitaly V. Chaban
Fwd: [gmx-users] Re: x2top and bonds. No forcefield type for atom S (2) with 3 bonds Justin A. Lemkul
[gmx-users] Compiling 4.0.7 parallel fails Matthew L. Danielson
Fwd: [gmx-users] Re: x2top and bonds. No forcefield type for atom S (2) with 3 bonds Vitaly V. Chaban
Fwd: [gmx-users] Re: x2top and bonds. No forcefield type for atom S (2) with 3 bonds Justin A. Lemkul
[gmx-users] segmentation fault with grompp Gard Nelson
[gmx-users] segmentation fault with grompp Justin A. Lemkul
[gmx-users] Topology file for phosphothreonine (TPO) for OPLS force field Bruce D. Ray
[gmx-users] Compiling 4.0.7 parallel fails Jussi Lehtola
[gmx-users] Topology file for phosphothreonine (TPO) for OPLS force field fairuz zulkifli
[gmx-users] What is demux.pl script zuole
[gmx-users] What is demux.pl script Justin A. Lemkul
[gmx-users] What is demux.pl script Mark Abraham
[gmx-users] Compiling 4.0.7 parallel fails Chandan Choudhury
[gmx-users] Distance restraint energy terms nikhil damle
[gmx-users] Distance restraint energy terms Justin A. Lemkul
[gmx-users] residence time and life time of hydrogen bond leila karami
[gmx-users] -ter in pdb2gmx leila karami
[gmx-users] -ter in pdb2gmx Justin A. Lemkul
[gmx-users] SPC model for water, is suitable for amber03 force field? shahab shariati
[gmx-users] SPC model for water, is suitable for amber03 force field? Justin A. Lemkul
[gmx-users] Re: general question bharat gupta
[gmx-users] Re: general question Justin A. Lemkul
[gmx-users] SPC model for water, is suitable for amber03 force field? shahab shariati
[gmx-users] SPC model for water, is suitable for amber03 force field? Justin A. Lemkul
[gmx-users] SPC model for water, is suitable for amber03 force field? shahab shariati
[gmx-users] SPC model for water, is suitable for amber03 force field? Justin A. Lemkul
[gmx-users] Topology file for phosphothreonine (TPO) for OPLS force field Antoine Delmotte
[gmx-users] Topology file for phosphothreonine (TPO) for OPLS force field Antoine Delmotte
[gmx-users] Topology file for phosphothreonine (TPO) for OPLS force field Antoine Delmotte
[gmx-users] Topology file for phosphothreonine (TPO) for OPLS force field Justin A. Lemkul
[gmx-users] Topology file for phosphothreonine (TPO) for OPLS force field Bruce D. Ray
[gmx-users] What is demux.pl script Justin A. Lemkul
[gmx-users] making topology file for infinite crystal Vishal Agarwal
[gmx-users] Simulating a particle surface for interaction with peptides Muhammad Naqvi
[gmx-users] Simulating a particle surface for interaction with peptides Justin A. Lemkul
[gmx-users] making topology file for infinite crystal Mark Abraham
[gmx-users] residence time and life time of hydrogen bond Mark Abraham
[gmx-users] order parameter for UAFF model afsaneh maleki
[gmx-users] order parameter for UAFF model Justin A. Lemkul
[gmx-users] making topology file for infinite crystal Vishal Agarwal
[gmx-users] order parameter for UAFF model afsaneh maleki
[gmx-users] making topology file for infinite crystal Justin A. Lemkul
[gmx-users] order parameter for UAFF model Justin A. Lemkul
[gmx-users] making topology file for infinite crystal Vishal Agarwal
[gmx-users] making topology file for infinite crystal Justin A. Lemkul
[gmx-users] making topology file for infinite crystal Vishal Agarwal
[gmx-users] making topology file for infinite crystal Justin A. Lemkul
[gmx-users] making topology file for infinite crystal Vishal Agarwal
[gmx-users] making topology file for infinite crystal Justin A. Lemkul
[gmx-users] making topology file for infinite crystal Vishal Agarwal
[gmx-users] Distance restraint energy terms nikhil damle
[gmx-users] Distance restraint energy terms nikhil damle
[gmx-users] Distance restraint energy terms Mark Abraham
[gmx-users] mdrun append problem Chandan Choudhury
[gmx-users] Re: topology file generation for a modeled structure bharat gupta
[gmx-users] Re: topology file generation for a modeled structure annalisa bordogna
[gmx-users] Re: topology file generation for a modeled structure bharat gupta
[gmx-users] best interval for saving configurations ? shahab shariati
[gmx-users] how to extract the LJ interaction parameters from the tpr file Baofu Qiao
[gmx-users] best interval for saving configurations ? Baofu Qiao
[gmx-users] best interval for saving configurations ? Tsjerk Wassenaar
[gmx-users] how to extract the LJ interaction parameters from the tpr file Mark Abraham
[gmx-users] Re: topology file generation for a modeled structure Mark Abraham
[gmx-users] mdrun append problem Justin A. Lemkul
[gmx-users] Re: Minimized structure bharat gupta
[gmx-users] Re: Minimized structure Justin A. Lemkul
[gmx-users] how to extract the LJ interaction parameters from the tpr file Baofu Qiao
[gmx-users] Simulating a particle surface for interaction Muhammad Naqvi
[gmx-users] how to extract the LJ interaction parameters from the tpr file Mark Abraham
[gmx-users] compilation problems orte error Jennifer Williams
[gmx-users] compilation problems orte error Justin A. Lemkul
[gmx-users] mdrun append problem Chandan Choudhury
[gmx-users] mdrun append problem Justin A. Lemkul
[gmx-users] ATP for Chandan Choudhury
[gmx-users] compilation problems orte error Chandan Choudhury
[gmx-users] ATP for Thomas Piggot
[gmx-users] ATP for Chandan Choudhury
[gmx-users] '+' and '-' sign in rtp file Chandan Choudhury
[gmx-users] '+' and '-' sign in rtp file Justin A. Lemkul
[gmx-users] ATP for Thomas Piggot
[gmx-users] Re: segmentation fault with grompp Gard Nelson
[gmx-users] Compiling 4.0.7 parallel fails Matthew L. Danielson
[gmx-users] Compiling 4.0.7 parallel fails Jussi Lehtola
[gmx-users] oxy hemoglobin Ramachandran G
[gmx-users] Re: segmentation fault with grompp Justin A. Lemkul
[gmx-users] RMSD of Different Simulations V Hariharan
[gmx-users] Re: Lennard-Jones Rdf plot Lum Nforbi
[gmx-users] Re: Lennard-Jones Rdf plot Justin A. Lemkul
[gmx-users] RMSD of Different Simulations Mark Abraham
[gmx-users] Re: segmentation fault with grompp Mark Abraham
[gmx-users] Problem - can't set dodecahedrons box Maurício Menegatti Rigo
[gmx-users] Problem - can't set dodecahedrons box Justin A. Lemkul
[gmx-users] Problem - can't set dodecahedrons box Mark Abraham
[gmx-users] Problem - can't set dodecahedrons box Tsjerk Wassenaar
[gmx-users] RMSD of Different Simulations XAvier Periole
[gmx-users] TIP4p water in gromos force field files (OWT4 and IW)?? Rasmus Lundsgaard
[gmx-users] TIP4p water in gromos force field files (OWT4 and IW)?? Justin A. Lemkul
[gmx-users] Problem with version of gromacs sarbani chattopadhyay
[gmx-users] TIP4p water in gromos force field files (OWT4 and IW)?? Rasmus Lundsgaard
[gmx-users] TIP4p water in gromos force field files (OWT4 and IW)?? Justin A. Lemkul
[gmx-users] Problem with version of gromacs Justin A. Lemkul
[gmx-users] Closing of .trr and .edr files after running out of space Sarah Witzke
[gmx-users] Closing of .trr and .edr files after running out of space chris.neale at utoronto.ca
[gmx-users] Closing of .trr and .edr files after running out ofspace Sarah Witzke
[gmx-users] Closing of .trr and .edr files after running out ofspace chris.neale at utoronto.ca
[gmx-users] Fwd: md.c for 3.3.3 David Mobley
[gmx-users] segmentation fault with grompp Gard Nelson
[gmx-users] segmentation fault with grompp Justin A. Lemkul
[gmx-users] g_energy question Marc Charendoff
[gmx-users] g_energy question Justin A. Lemkul
[gmx-users] diffusion coefficient Amit Choubey
[gmx-users] Re: saving the protein conformation after 10ps simulation bharat gupta
[gmx-users] Re: saving the protein conformation after 10ps simulation bharat gupta
[gmx-users] diffusion coefficient Florian Dommert
[gmx-users] compilation problems orte error Jennifer Williams
[gmx-users] Re: saving the protein conformation after 10ps simulation Justin A. Lemkul
[gmx-users] REMD demux problem. zuole
[gmx-users] Topology Justin A. Lemkul
[gmx-users] diffusion coefficient Omer Markovitch
[gmx-users] REMD demux problem. Justin A. Lemkul
[gmx-users] compilation problems orte error Mark Abraham
[gmx-users] gromacs 4.0.7 compilation problem sarbani chattopadhyay
[gmx-users] Re: Minimum simulation time needed to have a completely minimized structure bharat gupta
[gmx-users] Re: Minimum simulation time needed to have a completely minimized structure Justin A. Lemkul
[gmx-users] Re: Minimum simulation time needed to have a completely minimized structure bharat gupta
[gmx-users] Re: Minimum simulation time needed to have a completely minimized structure Justin A. Lemkul
[gmx-users] segmentation fault with grompp Gard Nelson
[gmx-users] concaternating remd trajectories using trjcat & demux Segun Jung
[gmx-users] segmentation fault with grompp Justin A. Lemkul
[gmx-users] how to calculate binding free energy and electrostatics potential for ligand-protein complex pawan gupta
[gmx-users] pairs interactions XAvier Periole
[gmx-users] how to calculate binding free energy and electrostatics potential for ligand-protein complex Justin A. Lemkul
[gmx-users] Fatal error: Number of grid cells is zero. Probably the system and box collapsed. Lum Nforbi
[gmx-users] pairs interactions XAvier Periole
[gmx-users] Fatal error: Number of grid cells is zero. Probably the system and box collapsed. Justin A. Lemkul
[gmx-users] A question about dihedral angles Amir Marcovitz
[gmx-users] Load balancing between PME and PP on more than 12 processors Warren Gallin
[gmx-users] Load balancing between PME and PP on more than 12 processors XAvier Periole
[gmx-users] g_cluster group for output Itamar Kass
[gmx-users] simulations in parallel using the pull code Sumanth Jamadagni
[gmx-users] concaternating remd trajectories using trjcat & demux Segun Jung
[gmx-users] concaternating remd trajectories using trjcat & demux Justin A. Lemkul
[gmx-users] follow up: simulations in parallel using the pull code Sumanth Jamadagni
[gmx-users] A question about dihedral angles Mark Abraham
[gmx-users] gromacs 4.0.7 compilation problem Mark Abraham
[gmx-users] Software inconsistency error: Not enough water Chandan Choudhury
[gmx-users] Need small well known QM/MM example Ake Sandgren
[gmx-users] Range checking error 011013021-Jyotsna
[gmx-users] Software inconsistency error: Not enough water Berk Hess
[gmx-users] Software inconsistency error: Not enough water Berk Hess
[gmx-users] Range checking error Justin A. Lemkul
[gmx-users] Software inconsistency error: Not enough water Chandan Choudhury
[gmx-users] Software inconsistency error: Not enough water Berk Hess
[gmx-users] Software inconsistency error: Not enough water Erik Marklund
[gmx-users] Software inconsistency error: Not enough water Berk Hess
[gmx-users] Software inconsistency error: Not enough water Thomas Piggot
[gmx-users] Software inconsistency error: Not enough water Berk Hess
[gmx-users] Software inconsistency error: Not enough water Thomas Piggot
[gmx-users] Re: 1. Need small well known QM/MM example (Ake Sandgren) Gerrit Groenhof
[gmx-users] Software inconsistency error: Not enough water Berk Hess
[gmx-users] Re: 1. Need small well known QM/MM example (Ake Sandgren) Ake Sandgren
[gmx-users] Problem with OPLS Benzene and Bond Constraints Mike Wykes
[gmx-users] Problem with OPLS Benzene and Bond Constraints Ran Friedman
[gmx-users] intrapeptide hbond existence map ABEL Stephane 175950
[gmx-users] intrapeptide hbond existence map Justin A. Lemkul
[gmx-users] intrapeptide hbond existence map Ran Friedman
[gmx-users] intrapeptide hbond existence map Erik Marklund
[gmx-users] Working with Reduced Units Lum Nforbi
[gmx-users] different results in different machines Rebeca García Fandiño
[gmx-users] different results in different machines David van der Spoel
[gmx-users] different results in different machines XAvier Periole
[gmx-users] intrapeptide hbond existence map ABEL Stephane 175950
[gmx-users] different results in different machines Rebeca García Fandiño
[gmx-users] Latest gmxtest in git Jess Bromley
[gmx-users] concaternating remd trajectories using trjcat & demux Segun Jung
[gmx-users] problems in setup the protein+ membrane chiloo777 777
[gmx-users] problems in setup the protein+ membrane Mark Abraham
[gmx-users] problems in setup the protein+ membrane chiloo777 777
[gmx-users] problems in setup the protein+ membrane Justin A. Lemkul
[gmx-users] problems in setup the protein+ membrane Justin A. Lemkul
[gmx-users] Latest gmxtest in git Mark Abraham
[gmx-users] problems in setup the protein+ membrane chiloo777 777
[gmx-users] problems in setup the protein+ membrane Mark Abraham
[gmx-users] problems in setup the protein+ membrane chiloo777 777
[gmx-users] problems in setup the protein+ membrane Justin A. Lemkul
[gmx-users] problems in setup the protein+ membrane chiloo777 777
[gmx-users] problem normal mode analysis sarbani chattopadhyay
[gmx-users] Problem installin gmx Chandan Choudhury
[gmx-users] Re: problems with intel I7 (2.67 GHz) Christof Koehler
[gmx-users] problem normal mode analysis Ran Friedman
[gmx-users] Latest gmxtest in git Jess Bromley
[gmx-users] Latest gmxtest in git Jess Bromley
[gmx-users] Problem installin gmx Mark Abraham
[gmx-users] problem normal mode analysis Mark Abraham
[gmx-users] Latest gmxtest in git Mark Abraham
[gmx-users] Problems wtih g_wham Jennifer Casey
[gmx-users] Problems wtih g_wham Justin A. Lemkul
[gmx-users] Problem installin gmx Chandan Choudhury
[gmx-users] Problem installin gmx Mark Abraham
[gmx-users] Problem installin gmx Chandan Choudhury
[gmx-users] Problems wtih g_wham Jennifer Casey
[gmx-users] Problems wtih g_wham Justin A. Lemkul
[gmx-users] how to combine multiple .eps file... nittopuran natya
[gmx-users] how to combine multiple .eps file... Justin A. Lemkul
[gmx-users] how to combine multiple .eps file... nittopuran natya
[gmx-users] how to combine multiple .eps file... Justin A. Lemkul
[gmx-users] how to combine multiple .eps file... nittopuran natya
[gmx-users] Problems wtih g_wham Jochen Hub
[gmx-users] spc vs. flex_spc Sarah Witzke
[gmx-users] spc vs. flex_spc Berk Hess
SV: [gmx-users] spc vs. flex_spc Sarah Witzke
[gmx-users] problem with the translate option of editconf Ozge Engin
[gmx-users] problem with the translate option of editconf Justin A. Lemkul
[gmx-users] problem with the translate option of editconf Erik Marklund
[gmx-users] Poor load balancing Deniz KARASU
[gmx-users] pbc whole Carla Jamous
[gmx-users] pbc whole Justin A. Lemkul
[gmx-users] Poor load balancing Carsten Kutzner
[gmx-users] How to select the molecules within a defined radius Saikat Banerjee
[gmx-users] How to select the molecules within a defined radius Justin A. Lemkul
[gmx-users] Problems wtih g_wham Jennifer Casey
[gmx-users] number of adsorbed gas+silicon nanotube Turtle Nedasing
[gmx-users] (no subject) Turtle Nedasing
[gmx-users] How to select the molecules within a defined radius Saikat Banerjee
[gmx-users] pbc with nwall = 1 toma0052 at umn.edu
[gmx-users] How to select the molecules within a defined radius Teemu Murtola
[gmx-users] number of adsorbed gas+silicon nanotube Justin A. Lemkul
[gmx-users] (no subject) Justin A. Lemkul
[gmx-users] pbc option Amit Choubey
[gmx-users] indexing and new molecules Itamar Kass
[gmx-users] pbc option Mark Abraham
[gmx-users] Analysis of a simulation sukesh chandra gain
[gmx-users] indexing and new molecules Mark Abraham
[gmx-users] indexing and new molecules Itamar Kass
[gmx-users] Reg: MDS of docked comples Rohit Farmer
[gmx-users] Reg: MDS of docked comples Kukol, Andreas
[gmx-users] Analysis of a simulation Saikat Banerjee
[gmx-users] md simulation of carbon nano tubes leila karami
[gmx-users] Poor load balancing Deniz KARASU
[gmx-users] md simulation of carbon nano tubes Justin A. Lemkul
[gmx-users] undesired aggregation Ester Chiessi
[gmx-users] Average structure & "-s" Carla Jamous
[gmx-users] undesired aggregation Berk Hess
[gmx-users] Re: gmx-users Digest, Vol 70, Issue 92 Vitaly V. Chaban
[gmx-users] Average structure & "-s" Mark Abraham
[gmx-users] pbc whole Carla Jamous
[gmx-users] Average structure & "-s" Carla Jamous
[gmx-users] restarting mdrun Chandan Choudhury
[gmx-users] Poor load balancing Carsten Kutzner
[gmx-users] Average structure & "-s" Mark Abraham
[gmx-users] Power6 @ 4.7 Ghz vs Xeon E5472 @ 3.00GHz pim schravendijk
[gmx-users] restarting mdrun Mark Abraham
[gmx-users] Power6 @ 4.7 Ghz vs Xeon E5472 @ 3.00GHz Mark Abraham
[gmx-users] pbc whole Justin A. Lemkul
[gmx-users] restarting mdrun Chandan Choudhury
[gmx-users] restarting mdrun Justin A. Lemkul
[gmx-users] restarting mdrun Chandan Choudhury
[gmx-users] restarting mdrun Mark Abraham
[gmx-users] Restarting mdrun Lum Nforbi
[gmx-users] restarting mdrun Chandan Choudhury
[gmx-users] Restarting mdrun Chandan Choudhury
[gmx-users] Is that true? Maurício Menegatti Rigo
[gmx-users] Is that true? Justin A. Lemkul
[gmx-users] restarting mdrun Mark Abraham
[gmx-users] Same starting structure but different trajectories Emanuel Peter
[gmx-users] Same starting structure but different trajectories Tsjerk Wassenaar
[gmx-users] Same starting structure but different trajectories Emanuel Peter
[gmx-users] Same starting structure but different trajectories Erik Marklund
[gmx-users] pbc whole Carla Jamous
[gmx-users] Same starting structure but different trajectories Emanuel Peter
[gmx-users] pbc whole Tsjerk Wassenaar
[gmx-users] Same starting structure but different trajectories Emanuel Peter
[gmx-users] Same starting structure but different trajectories Erik Marklund
[gmx-users] Same starting structure but different trajectories Erik Marklund
[gmx-users] Same starting structure but different trajectories Mark Abraham
[gmx-users] Power6 @ 4.7 Ghz vs Xeon E5472 @ 3.00GHz Berk Hess
[gmx-users] Same starting structure but different trajectories Berk Hess
[gmx-users] Power6 @ 4.7 Ghz vs Xeon E5472 @ 3.00GHz Berk Hess
[gmx-users] Same starting structure but different trajectories Emanuel Peter
[gmx-users] PMF of large protein Matteus Lindgren
[gmx-users] PMF of large protein Justin A. Lemkul
[gmx-users] undesired aggregation Ester Chiessi
[gmx-users] pbc whole Carla Jamous
[gmx-users] pbc whole Tsjerk Wassenaar
[gmx-users] pbc whole Carla Jamous
[gmx-users] rmax and amax options of g_densmap Rebeca García Fandiño
[gmx-users] user defined potential Zuzana Benkova
[gmx-users] pbc whole Carla Jamous
[gmx-users] New Bursaries and Plenary Speaker - Molecular Modeling Workshop 2010 in Erlangen, Germany Harald Lanig
[gmx-users] pbc whole Tsjerk Wassenaar
[gmx-users] pbc whole Carla Jamous
[gmx-users] pbc whole Justin A. Lemkul
[gmx-users] pbc whole Carla Jamous
[gmx-users] PMF of large protein Jochen Hub
[gmx-users] Help with Segmentation fault!!! deisy yurley rodriguez sarmiento
[gmx-users] print force Jacopo Sgrignani
[gmx-users] Help with Segmentation fault!!! Justin A. Lemkul
[gmx-users] Help with Segmentation fault!!! Tsjerk Wassenaar
[gmx-users] print force Justin A. Lemkul
[gmx-users] end-to-end distance Zuzana Benkova
[gmx-users] end-to-end distance Justin A. Lemkul
[gmx-users] end-to-end distance Zuzana Benkova
[gmx-users] end-to-end distance Justin A. Lemkul
[gmx-users] end-to-end distance Berk Hess
[gmx-users] Pulling water Алексей Раевский
[gmx-users] Assembling a good simulation starting point John Ladasky
[gmx-users] Assembling a good simulation starting point Dallas B. Warren
[gmx-users] About Zinc coordination babu gokul
[gmx-users] About Zinc coordination babu gokul
[gmx-users] (no subject) babu gokul
[gmx-users] About Zinc coordination Kukol, Andreas
[gmx-users] Re:Indexing specific atoms parthiban at ncbs.res.in
[gmx-users] Assembling a good simulation starting point Ran Friedman, Biochemisches Inst.
[gmx-users] Re:Indexing specific atoms shayamra at post.tau.ac.il
[gmx-users] Re:Indexing specific atoms Erik Marklund
[gmx-users] (no subject) Tsjerk Wassenaar
[gmx-users] Help with Segmentation fault!!! Maurício Menegatti Rigo
[gmx-users] Help with Segmentation fault!!! Mark Abraham
[gmx-users] Coefficients for user-defined tabulated potentials (topol.top + table.xvg) David Waroquiers
[gmx-users] Backbone and MainChain Chih-Ying Lin
[gmx-users] Backbone and MainChain Justin A. Lemkul
[gmx-users] domain decomposition and load balancing Amit Choubey
[gmx-users] domain decomposition and load balancing Mark Abraham
[gmx-users] domain decomposition and load balancing Amit Choubey
[gmx-users] domain decomposition and load balancing Amit Choubey
[gmx-users] domain decomposition and load balancing Justin A. Lemkul
[gmx-users] domain decomposition and load balancing Mark Abraham
[gmx-users] domain decomposition and load balancing Amit Choubey
[gmx-users] domain decomposition and load balancing Mark Abraham
[gmx-users] domain decomposition and load balancing Amit Choubey
[gmx-users] Normal Mode analysis Ajit Datta
[gmx-users] HB life time z.karami at modares.ac.ir
[gmx-users] HB life time z.karami at modares.ac.ir
[gmx-users] HB life time Mark Abraham
[gmx-users] Normal Mode analysis Justin A. Lemkul
[gmx-users] Re: Protein carbohydrate interaction simulation bharat gupta
[gmx-users] Re: Protein carbohydrate interaction simulation Pawan
[gmx-users] Re : Protein carbohydrate simulation bharat gupta
[gmx-users] Re: Protein carbohydrate interaction simulation Justin A. Lemkul
[gmx-users] Re : Protein carbohydrate simulation Justin A. Lemkul
[gmx-users] Re: Re : Protein carbohydrate simulation Justin A. Lemkul
[gmx-users] Normal Mode analysis Tsjerk Wassenaar
[gmx-users] Re: Protein carbohydrate interaction simulation Tsjerk Wassenaar
[gmx-users] Normal Mode analysis KS Rotondi
[gmx-users] hydrogen pairs in POPG topology using gromos ff Gillams R.J.
[gmx-users] generating .itp files P.R.Anand Narayanan
[gmx-users] generating .itp files Justin A. Lemkul
[gmx-users] MD simulation with glycerol politr at fh.huji.ac.il
[gmx-users] Re: tautology (Normal Mode Analysis) Tsjerk Wassenaar
[gmx-users] MD simulation with glycerol Justin A. Lemkul
[gmx-users] Coarse grain simulation. Sarath Kumar
[gmx-users] Coarse grain simulation. Mark Abraham
[gmx-users] g_hbond and Autocorrelation function leilakarami at aol.com
[gmx-users] g_hbond and Autocorrelation function David van der Spoel
[gmx-users] MD simulation with glycerol Justin A. Lemkul
[gmx-users] Re: Regarding error in equilibration step Justin A. Lemkul
[gmx-users] Query regarding FEP sunita gupta
[gmx-users] Re: Coarse grain simulation Sarath Kumar
[gmx-users] Re: Coarse grain simulation Justin A. Lemkul
[gmx-users] MD simulation with glycerol Justin A. Lemkul
[gmx-users] charmm force field and 'HEME' group Ramachandran G
[gmx-users] LJ(SR), positive for water Eudes Fileti
[gmx-users] extracting data for individual particles Paymon Pirzadeh
[gmx-users] extracting data for individual particles Mark Abraham
[gmx-users] extracting data for individual particles Justin A. Lemkul
[gmx-users] Calculating individual particles' properties Paymon Pirzadeh
[gmx-users] Cut-offs in gromacs Lum Nforbi
[gmx-users] Cut-offs in gromacs Justin A. Lemkul
[gmx-users] Cut-offs in gromacs Mark Abraham
[gmx-users] Are you know the way for converting dl_poly input files to Gromacs inputs Mohammad Hossein Kowsari
[gmx-users] ra2max in nsc.c in Gromacs-4.0.7 xuji
[gmx-users] writing forces in gromacs Amit Choubey
[gmx-users] protein in dppc edmund lee
[gmx-users] writing forces in gromacs Berk Hess
[gmx-users] Cut-offs in gromacs David van der Spoel
[gmx-users] writing forces in gromacs Amit Choubey
[gmx-users] Re: 2. protein in dppc (edmund lee) Gerrit Groenhof
[gmx-users] Are you know the way for converting dl_poly input files to Gromacs inputs Florian Dommert
[gmx-users] temperature shahab shariati
[gmx-users] temperature Itamar Kass
[gmx-users] protein in dppc Justin A. Lemkul
[gmx-users] (no subject) Antonia V.
[gmx-users] ffamber94 with gromacs 4.0.3 Carla Jamous
[gmx-users] ffamber94 with gromacs 4.0.3 Justin A. Lemkul
[gmx-users] hydrogen bond autocorrelation function c(t), leila karami
[gmx-users] hydrogen bond autocorrelation function c(t), Justin A. Lemkul
[gmx-users] problem in npt pr for pope Mahnam
[gmx-users] rdf not equal to one Antonia V.
[gmx-users] problem in g_rdf using only x and y Rebeca García Fandiño
[gmx-users] problem in g_rdf using only x and y Berk Hess
[gmx-users] problem in g_rdf using only x and y Rebeca García Fandiño
[gmx-users] ffamber94 with gromacs 4.0.3 deisy yurley rodriguez sarmiento
[gmx-users] problem in g_rdf using only x and y Justin A. Lemkul
[gmx-users] problem in npt pr for pope Justin A. Lemkul
[gmx-users] Inconsisten shift Error teklebrh at ualberta.ca
[gmx-users] Re: Inconsisten shift Error Justin A. Lemkul
[gmx-users] hydrogen bond autocorrelation function c(t), Erik Marklund
[gmx-users] Reducing distance between atoms! PULL Алексей Раевский
[gmx-users] Re: Inconsisten shift Error Justin A. Lemkul
[gmx-users] ffamber94 with gromacs 4.0.3 Mark Abraham
[gmx-users] (no subject) Mark Abraham
[gmx-users] water simulation Amit Choubey
[gmx-users] water simulation Justin A. Lemkul
[gmx-users] Query about g_hbond naimah haron naimah
[gmx-users] Converting Gromacs output files to dl_poly output files. naimah haron naimah
[gmx-users] problem in g_rdf using only x and y Berk Hess
[gmx-users] problem in g_rdf using only x and y Justin A. Lemkul
[gmx-users] density Sunil Thapa
[gmx-users] density David van der Spoel
[gmx-users] density Sander Pronk
[gmx-users] Converting Gromacs output files to dl_poly output files. Mohammad Hossein Kowsari
[gmx-users] density David van der Spoel
[gmx-users] density Berk Hess
[gmx-users] problem in g_rdf using only x and y Berk Hess
[gmx-users] problem in g_rdf using only x and y Rebeca García Fandiño
[gmx-users] problem in g_rdf using only x and y Justin A. Lemkul
[gmx-users] Re: Inconsisten shift Error Justin A. Lemkul
[gmx-users] value of an angle Carla Jamous
[gmx-users] value of an angle Justin A. Lemkul
Fwd: Re: [gmx-users] Re: Inconsisten shift Error Mark Abraham
[gmx-users] problem with the size of freeze groups jampani srinivas
[gmx-users] Converting Gromacs output files to dl_poly output files. Mohammad Hossein Kowsari
[gmx-users] Energy Calculation simon sangma
[gmx-users] value of an angle Amir Marcovitz
[gmx-users] Energy Calculation Justin A. Lemkul
[gmx-users] System has non-zero total charge: -8.000001e+00 Maurício Menegatti Rigo
[gmx-users] System has non-zero total charge: -8.000001e+00 Justin A. Lemkul
[gmx-users] Steered Molecular Dynamics (SMD) toby10222224 at sina.com
[gmx-users] System has non-zero total charge: -8.000001e+00 Tamas Horvath
[gmx-users] Order parameter for unsaturated lipid chain in UA model Sarah Witzke
[gmx-users] energy minimization problem sarbani chattopadhyay
[gmx-users] Order parameter for unsaturated lipid chain in UA model Justin A. Lemkul
SV: [gmx-users] Order parameter for unsaturated lipid chain in UAmodel Sarah Witzke
[gmx-users] value of an angle Carla Jamous
[gmx-users] value of an angle Mark Abraham
SV: SV: [gmx-users] Order parameter for unsaturated lipid chain in UAmodel Justin A. Lemkul
[gmx-users] problem with freezing group size jampani srinivas
[gmx-users] energy minimization problem Dallas B. Warren
[gmx-users] query about free energy landscape sangeeta kundu
[gmx-users] POPC Membrane + protein dynamics padhu at ncbs.res.in
[gmx-users] Amber and protonation state Arik Cohen
[gmx-users] gromacs memory usage Amit Choubey
[gmx-users] Anisotropic pressure control Matteus Lindgren
[gmx-users] Constraints and EM irene farabella
[gmx-users] problem with the size of freeze groups Berk Hess
[gmx-users] POPC Membrane + protein dynamics Justin A. Lemkul
[gmx-users] Amber and protonation state Justin A. Lemkul
[gmx-users] Energy minimisation of solvated protein - Tutorial Anna Duncan
[gmx-users] question about GROMACS installation on cluster Andrew Voronkov
[gmx-users] Constraints and EM Berk Hess
[gmx-users] Energy minimisation of solvated protein - Tutorial Tsjerk Wassenaar
[gmx-users] problem with the size of freeze groups jampani srinivas
[gmx-users] problem with the size of freeze groups Berk Hess
[gmx-users] question about GROMACS installation on cluster Roland Schulz
[gmx-users] problem with the size of freeze groups jampani srinivas
[gmx-users] problem with the size of freeze groups Berk Hess
[gmx-users] problem with the size of freeze groups jampani srinivas
[gmx-users] Choice of value of rlist, rvdw and rcoulomb Lum Nforbi
[gmx-users] problem with the size of freeze groups jampani srinivas
[gmx-users] problem with the size of freeze groups Berk Hess
[gmx-users] problem with the size of freeze groups jampani srinivas
[gmx-users] problem with the size of freeze groups Berk Hess
[gmx-users] POPC Membrane + protein dynamics padhu at ncbs.res.in
[gmx-users] problem with the size of freeze groups jampani srinivas
[gmx-users] Choice of value of rlist, rvdw and rcoulomb Amit Choubey
[gmx-users] Amber and protonation state Arik Cohen
[gmx-users] problem with the size of freeze groups jampani srinivas
[gmx-users] Choice of value of rlist, rvdw and rcoulomb Mark Abraham
[gmx-users] extracting individual particles properties Payman Pirzadeh
[gmx-users] gromacs memory usage Mark Abraham
[gmx-users] extracting individual particles properties Justin A. Lemkul
[gmx-users] extracting individual particles properties Mark Abraham
[gmx-users] gromacs memory usage Amit Choubey
[gmx-users] gromacs memory usage Mark Abraham
[gmx-users] correlation function 'time value' ? Ramachandran G
[gmx-users] correlation function 'time value' ? David van der Spoel
[gmx-users] correlation function 'time value' ? Ramachandran G
[gmx-users] correlation function 'time value' ? David van der Spoel
[gmx-users] correlation function 'time value' ? Mark Abraham
[gmx-users] Problem on i7 Maurício Menegatti Rigo
[gmx-users] Problem on i7 Roland Schulz
[gmx-users] Problem on i7 Maurício Menegatti Rigo
[gmx-users] Problem on i7 Roland Schulz
[gmx-users] simulation settings politr at fh.huji.ac.il
[gmx-users] simulation settings Mark Abraham
[gmx-users] Question about distance restraints, energy minimization and time averaging. Arthur Roberts
[gmx-users] Question about distance restraints, energy minimization and time averaging. Erik Marklund
[gmx-users] NVE of water Andrea

Last message date: Sun Feb 28 21:25:37 CEST 2010
Archived on: Sun Feb 28 21:26:51 CEST 2010

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