Dear charmm users,
I am trying to run a CPT dynamics in a given molecular crystal. However, I am not sure if I should the same value of "pgamma" value during the entire molecular dynamics run (i.e., heating, equilibration, and production).
Currently, I am using the following for the HEATING step:
pcons pint pref 1.0 pmass 2000 pgamma 25.0 -
And the following for the EQUILIBRATION step:
pcons pint pref 1.0 pmass 2000 pgamma 5.0 -
Any directions on how to define the pmass and/or pgamma values will be appreciated.