> > On Sun, Dec 26, 2010 at 12:28 AM, sreelakshmi ramesh < > sree.laks...@research.iiit.ac.in> wrote: > >> Dear users, >> I did nvt equil and after that npt equilbriation and i am >> using parinello rahman as the barostat but the prob is even after 200 ps of >> equil the avg pressure is 1.5 bar .can anybody hepl me out with the >> issue.Any suggestions please. >> >> sree.
I believe pressure is something that one should not perceive very seriously if he/she wants to succeed with MD simulations... :-) Dr. Vitaly V. Chaban | skype: vvchaban Department of Chemistry | email: v.cha...@rochester.edu University of Rochester | email: vvcha...@gmail.com Rochester, NY 14627-0216 | email: cha...@univer.kharkov.ua United States of America | chem.rochester.edu/~prezhdo_group -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
