[gmx-users] simulated annealing

Justin Lemkul jalemkul at vt.edu
Mon Feb 19 20:11:57 CET 2018

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 A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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

jalemkul at vt.edu | (540) 231-3129


More information about the gromacs.org_gmx-users mailing list