Hello, I am trying to freeze a bond (3.5 A) in my system. I used the index file to define group and I added this two lines in my .mdp file.
freezegrps = PA NE freezedim = Y Y Y Y Y Y I used g_dist to verify the distance between the freezing atoms. During the NVT simulation the distace is around 3.449 A and its constant though out the simulation. For NPT simulation the distance varies from 3.449 to 3.1. Can you tell why distance changes in NPT not in NVT. How can I freeze a bond om NPT simulation? Nilesh -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
