[gmx-users] default groups
k.a.feenstra at chem.rug.nl
Thu Sep 20 16:29:53 CEST 2001
Luca Monticelli wrote:
> I found something strange in one of the "default groups":
> the "Prot-Masses" default group of atoms should be formed by "protein
> atoms excluding dummy masses", but it looks to me that MW1 and MW2 atoms
> of the TRP residues are also included - as a result, when I
> extract a pdb from a trajectory and I ask for "Prot-Masses" group, I also
> get MW1 TRP and MW2 TRP atoms in my pdb file.
> That's no big deal if you just have to look at one pdb file, but it's kind
> of a problem for other analysis programs.
> Can anybody fix this?
I just did. It will be included in the next patch release (which might be some time still).
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