[gmx-users] PVT-simulation

[David van der Spoel]

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.
________________________________________________________________________
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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