> Hi gmx-users, > I simulated protein in water for 3ns production in NPT condition > throughout > my simulation, it ran fine. I did n't do NVT at all either in > equilibration > or production. Will it give bad results if I run in NPT through out > simulation?
Probably not. It is often a good idea to do some equilibration at NVT to get the velocities stable at your temperature before you relax the box size with NPT, but if what you've done hasn't crashed, then both procedures will converge to the same ensemble with enough simulation time. Mark _______________________________________________ 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
