[gmx-users] Umbrella Sampling - Changing force constant values between samples
jalemkul at vt.edu
Mon Oct 22 21:57:46 CEST 2018
On 10/22/18 1:45 PM, Dan Gil wrote:
> I am wondering if it is valid to use different force constant (k) values
> between samples for umbrella sampling.
> It seems that gmx_wham accepts different k values in a set, but I wanted to
> make sure this is OK. Should I be wary of any artifacts with these
People do this all the time. I can't think of anything unexpected that
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
More information about the gromacs.org_gmx-users