[gmx-users] simulated annealing
jalemkul at vt.edu
Mon Feb 19 20:11:57 CET 2018
On 2/19/18 2:06 PM, Ahmed Mashaly wrote:
> If I want to heat the system from 0 to 300K gradually in NVT via simulated annealing
> the ref-t and gen-temp should be 0 or 300?
Both are irrelevant. ref-t is ignored when using simulated annealing,
because the reference value changes over time. If you're starting from 0
K, there are no velocities, so if you generate velocities, they are all
set to zero, anyway.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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