[gmx-users] Decrease position restraints force constant on the fly
jalemkul at vt.edu
Mon Mar 12 15:39:06 CET 2018
On 3/12/18 10:37 AM, Dawid das wrote:
> Dear Gromacs Users,
> Is possible to decrease force constant for position restraints as the MD
> simulation progresses? For instance I start with 1000 kJ/(mol *nm2) and
> after 20 ps I go
> to 800 kJ/(mol*nm2), then after 20 ps to 600 kJ/(mol*nm2), etc.?
No, you have to do individual simulations with different force constants.
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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