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

[Anton Feenstra]

Nuno R. L. Ferreira wrote:
> 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?
> Probably.

You're not by any chance simulating a dimer?


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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