[gmx-users] simulated anealing
ki_moghaddam at yahoo.com
Sun Dec 1 08:51:56 CET 2013
want to run NVT equilibration and NPT equilibration (after
NVT) for DNA-ligand interaction and want to increase temperature
0 to 300 K over a 100 ps, but i have some questions about this process:
I use simulated anealing in NVT as following
= 0 15 30 45 60 80 100
annealing_temp = 0
50 100 150 200 250 300
don't know how to change gen_vel.
> gen_vel = yes
> gen-seed = 173529
correct? or the gen_vel =No is correct?
(After NVT equilibration, I want to equilibrate system during NPT condition at
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