Hi all, I have one small doubt regarding high temperature simulation. Because I am simulating at high temperature,for instance at 498 K, the density is different (0.828 gram/cc at 498 K) from 300 K. I have generated a water box whose density is around 1 gram/cc. My question is ... should I change the density from present value 1 gram/cc to 0.828 gram/cc before I start simulation? or 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)
I am a bit confused and need your invaluable suggestion. Please let me know. Best Regards Chandu _______________________________________________ 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
