And not to forget: most experiments are performed under (more or less) constant pressure. In that sense, NPT simulations are 'more like the real thing'.
Cheers, Tsjerk On Wed, Feb 18, 2009 at 5:21 AM, <chris.ne...@utoronto.ca> wrote: > short answer: volume equilibration and therefore density equilibration. Even > people who do constant volume production simulations usually do an initial > constant pressure simulation to get the density correct. > > better answer: find a good simulation textbook and give it a read. Allen and > Tildesely was good for me. There are newer books, but mostly I find them > more difficult. > > Chris. > > -- original message -- > > HI > I read some papers and it seems that more simulation system is under NPT. > > What is the benefit for running MD under NPT? > > Thank you > Lin > > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.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 thewww interface > or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
