Hi, The simplest ensemble is NVE. Historically, NVT came later to allow simulations in constant temperature which seem to be more realistic from an experimental point of view. However, experiments are usually performed under constant pressure and temperature, which is the reason for people to choose NPT.
Parameters that deal with a thermostat and barostat are not straightforward to choose - there have been a lot of posts on this list about it. Even NVT is not simple. Ran. -- ------------------------------------------------------ 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: r.fried...@bioc.unizh.ch Skype: ran.friedman ------------------------------------------------------ Pan Wu wrote: > Hello everyone, > Is there any advantage of using NPT ensemble over NVT? Seems > people doing simulation with gromacs like to use NPT (for protein + > solvent system). However, for NPT, there is one parameter > "compressibility" which is tricky to choose; for NVT, it is so simple. > Can anyone give me some suggestion or explanation on this part? > Thank you very much in advance! > > Sincerely > Pan Wu > > ------------------------------------------------------------------------ > > _______________________________________________ > 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/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
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