Hi, You can run a simulation with a barostat but with no temperature coupling. It's probably a good idea to make sure that the system is equilibrated in terms of the temperature first (with NPT). Also, I'd use a small timestep and double precision. Search the literature for protocols from researchers who have already employed NPH, though that's not too common.
Ran sapna sarupria wrote: > Hi All, > > I was wondering if there is a way to run simulations in the NPH > ensemble in Gromacs. Does any one have experience doing this? > > Thank you > Sapna -- ------------------------------------------------------ Ran Friedman Postdoctoral Fellow Computational Structural Biology Group (A. Caflisch) Department of Biochemistry University of Zurich Winterthurerstrasse 190 CH-8057 Zurich, Switzerland Tel. +41-44-6355559 Email: [email protected] Skype: ran.friedman ------------------------------------------------------ -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
