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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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