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
--
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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