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.
Mark
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
