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.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

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