[gmx-users] Decrease position restraints force constant on the fly

Justin Lemkul 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.
Assistant Professor
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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