[gmx-users] default groups
monti at mail.chor.unipd.it
Thu Sep 20 15:30:22 CEST 2001
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?
Department of Organic Chemistry
University of Padova
Via Marzolo, 1, 35131 Padova, ITALY
tel: +39 49 827 5324
fax: +39 49 827 5239
e-mail: luca.monti at chor.unipd.it
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