[gmx-revision] Changed PME spacing for triclinic cells
Erik Lindahl
lindahl at sbc.su.se
Tue Apr 4 13:20:42 CEST 2006
PME grid dimensions are now calculated from spacing along (non-
orthogonal) triclinic box vectors rather than orthogonal cartesian
distances. This improves the accuracy of free energy calculations
with pme_order=4.
Note that the grid calculation occurs in grompp, so you will need to
regenerate the tpr files for it to have effect.
Cheers,
Erik
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