[gmx-users] default groups
K.A.Feenstra
k.a.feenstra at chem.rug.nl
Thu Sep 20 16:29:53 CEST 2001
Luca Monticelli wrote:
>
> Hi
> 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).
--
Groetjes,
Anton
_____________ _____________________________________________________
| | |
| _ _ ___,| Anton Feenstra Dept. of Biophysical Chemistry|
| / \ / \'| | | anton at chem.rug.nl University of Groningen|
|( | )| | | +31 50 363 4327 Nijenborgh 4 9747 AG Groningen|
| \_/ \_/ | | | http://md.chem.rug.nl/~anton The Netherlands|
| | "What Kind Of Guru are You, Anyway (F. Zappa) |
|_____________|_____________________________________________________|
More information about the gromacs.org_gmx-users
mailing list