On 2/19/18 2:06 PM, Ahmed Mashaly wrote:
Hi
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

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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