Hi Chandu > Because I am using NPT ensemble will it automatically adjust to that > density? (because box size will increase under high temperature and > constant pressure therefore density will be decreased)
Yes. But don't expect to get right on with the density (or viscosity/diffusion/...). The solvent parameters were optimized for use at room temperature, and may yield inconsistencies at the high temperatures (and pressures) you're using. Cheers, Tsjerk -- 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 [email protected] 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
