Yanmei Song wrote:
Dear all:
This is the mdp I just used for the system. The funny thing is after a
8ns simulation I got a very high pressure and temperature:
Temperature 343.437
Pressure (bar) 45.782
I also did another run with removing the vdw_switch in mdp and keep all
other condition unchanged. I got good result.
The following is my mdp:
cpp = /lib/cpp
constraints = all_bonds
integrator = md
dt = 0.004 ; ps !
I'd suspect that this value for dt is also not likely to have been used
during parameterization.
Mark
_______________________________________________
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 gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
