[gmx-users] Using groups in the mdp file
Ignacio Fernández Galván
jellby at yahoo.com
Thu Feb 9 18:03:39 CET 2012
--- On Mon, 6/2/12, Ignacio Fernández Galván <jellby at yahoo.com> wrote:
> The .gro file does not contain any mention to "ACX", but I
> believe it's not needed, as long as it's in the .top,
It seems that default group names are generated not from moleculetype names, but from residue names. At least that's what it says in http://www.gromacs.org/Documentation/Gromacs_Utilities/make_ndx:
default index groups are already generated (entire system, 9 groups for proteins, and one for every other *residue name*).
In my case, if I use GLC (residue) for energygrps instead of ACX (molecule), it works fine.
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