From: Zhao Lina (lordlnzhao_at_gmail.com)
Date: Wed Dec 17 2014 - 00:03:25 CST
Dear all,
In *.conf file, there are 2 commands for minimization as minimize and
reinitvels. Then it can perform an equilibrium run. The commands looks
like:
minimize 1000 ；
reinitvels $temperature ；
run 50000 ; # 100ps
But I found when reinitvels was commented or deleted as:
minimize 1000 ；
run 50000 ; # 100ps
The equilibrium running still could be performed smoothly. Although,
there is no reinitvels to redistribute the velocities for atoms, the
velocities of the molecules and atoms in equilibrium run are not zero
obviously. These atoms seems act with the normal random velocities
according to the temperature set of *.conf file.
So I'm wondering whether reinitvels is necessary before an equilibrium
run? What's the real difference between setting reinitvels or not?
Thanks a lot for your ideas!
Lina
This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:23:07 CST