[gmx-developers] pressure calculation in GROMACS CVS

Berk Hess hessb at mpip-mainz.mpg.de
Thu May 15 17:49:07 CEST 2008


The issue has been resolved.
There is/was a bug in grompp of both Gromacs 3.3 and the CVS version.
The problem occurs when the groups given for comm-grps cover only part
of the system (so with no comm-removal, or with one or more groups
covering the whole system everything is correct).
Then the number of degrees of freedom in the temperature coupling groups
would be set to zero for atoms not belonging to any center of mass motion
removal group.
This has been fixed for the CVS version.


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