[gmx-users] Equilibration at each temperature in simmulated annealing
trinhlanhoa at gmail.com
Tue Sep 26 08:49:00 CEST 2017
I would like to cool my system from 200K to 100K via multiple intermediate
temperatures and at each temperature, the system is equilibrated for a
while before decreasing temperature.
I am thinking of doing something like this:
annealing_temp = 200 150 150 100 100
But I am afraid this is not going to equilibrate my system at 150K since I
only have one value of t_couple in mdp file. That means I can only choose
to equilibrate my system at either 150K or 100K.
So how can I equilibrate my system at each temperature in simulated
I am looking forward to hearing from you.
Thanks in advance!
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