[gmx-users] Unable to swith from NVT to NPT

Stéphane Téletchéa steletch at jouy.inra.fr
Fri May 4 11:15:05 CEST 2007

Mark Abraham a écrit :
> Stéphane Téletchéa wrote:
>> I'm probalby doing something wrong but since neither the manual nor 
>> the mailing list has driven me to the correct answer, i'm asking you 
>> the problem. Thanks in advance for you answers and time.


> Using grompp here and supplying an energy file leads it to expect 
> pressure coupling terms, since the only purpose of supplying energy 
> files is for preservation of pressure coupling continuity (or 
> Nose-Hoover temperature coupling, IIRC). Since you wouldn't care about 
> preserving a temperature coupling parameter when you're changing 
> ensembles, grompp assumes you knew what you were doing when you chose to 
> give it an energy file, and that you gave it an erroneous file. Just 
> don't give it an energy file and you're fine.
> Thanks for the complete problem description. You assumed correctly about 
> pcoupl=no, by the way.
> Mark

Thanks for the rapid and complete answer, it is ok now, this one was 
logical but tricky :-)


Stéphane Téletchéa, PhD.                  http://www.steletch.org
Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig
INRA, Domaine de Vilvert                  Tél : (33) 134 652 891
78352 Jouy-en-Josas cedex, France         Fax : (33) 134 652 901

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