[gmx-users] simulated anealing
kiana moghaddam
ki_moghaddam at yahoo.com
Sun Dec 1 08:22:16 CET 2013
Dear
GMX Users
I
want to run NVT equilibration and NPT equilibration (after
NVT) for DNA-ligand interaction and want to increase temperature
gradually i.e.
from
0 to 300 K over a 100 ps, but i have some questions about this process:
when
I use simulated anealing in NVT as following
annealing_time
= 0 15 30 45 60 80 100
annealing_temp = 0
50 100 150 200 250 300
I
don't know how to change gen_vel.
> gen_vel =
yes
> gen-temp =
300
> gen-seed = 173529
is
correct? or the gen_vel =No is correct?
(After NVT equilibration, I want to equilibrate system during NPT condition at
300 K.)
Please
help me
Best
Regards
Kiana
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