[gmx-users] PVT-simulation

David van der Spoel spoel at xray.bmc.uu.se
Thu Apr 26 15:52:10 CEST 2007

Jiang ran wrote:
> Hello everybody,
> My name is called Jiong and I'm new to the GROMACS simulation software 
> package and the field of MD.
> I have some few question:
> I would like to simulate a protein in a water box in the PVT-ensemble. 
> How to correctly set up such a system in GROMACS ?  I already have a itp 
> file for my system.

do you mean NPT or NVT?

read manuals and tutorials please..

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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