[gmx-users] Position restraints : POSRES = 2*(nº atoms in the group) ?

Nuno R. L. Ferreira nunolf at ci.uc.pt
Mon Jul 21 23:39:00 CEST 2003

Dear gmx user's

I'm performing some position restrained (PR) MD runs.
My protein has 79 backbone atoms.
When I switch on the define PR to this atom group in the mdp file, during
grompp execution I get:
processing topology
#POSRES: 158

I tryed several groups of atoms, and it happens the same again. grompp tells
me that POSRES = 2*(nº atoms in the group).
I don't see in the top file 2 entries for the itp file that I created to PR,
or two equal #ifdef values.

Am I missing something?

Thank you,

P.S. We are just starting to run gmx on the computers in our lab. Everyone
enjoys the sentences gmx puts out.
        Keep on. It cool's down the place.

Nuno Ricardo Santos Loureiro da Silva Ferreira
Grupo de Química Biológica
Departamento de Química
Faculdade de Ciências e Tecnologia
Universidade de Coimbra
3004-535 Coimbra

Phone: +351 239 852080
Fax: +351 239 827703

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