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
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
jalem...@vt.edu | (540) 231-3129
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