[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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