[gmx-users] frezzing a bond : NPT and NVT simulations
ndhumal at andrew.cmu.edu
Sun Jul 25 17:42:49 CEST 2010
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
Can you tell why distance changes in NPT not in NVT.
How can I freeze a bond om NPT simulation?
More information about the gromacs.org_gmx-users