[gmx-revision] charge group bug in pdb2gmx
David van der Spoel
spoel at xray.bmc.uu.se
Mon Apr 17 10:36:21 CEST 2006
Fixed bug in tdb files where pdb2gmx would put the Ca in the N-terminal
residue in another charge group than the NH3 group leading to two
partially charged groups.
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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