[gmx-users] ramping force constants
Mark.Abraham at anu.edu.au
Thu Mar 6 00:20:56 CET 2008
D. Flemming Hansen wrote:
> Dear All,
> I was wondering if there is a way to ramp (gradually change) a force
> constant during a simulation? For example, I introduce some distance
> restraints in my simulation, and I would like the force constant to be
> very small initially (to prevent the calculation from crashing), and
> slowly increase the force constant during the simulation - is there an
> easy way of doing so?
> The only way I found to do this is to run a series of simulations -
> simply changing the disre_fc parameter in each step.
Unless you can manage to hijack the free-energy perturbation code, this
is the only way you can do it. It's straightforward to write a series of
.mdp files and a job script with alternating calls to grompp and mdrun,
however. The file I/O cost will be much higher than a normal run, but I
imagine you're not planning too many such runs.
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