[gmx-users] umbrella sampling

Justin A. Lemkul jalemkul at vt.edu
Sat Jul 30 01:16:13 CEST 2011

Qian Wang wrote:
> Hi,
> I used umbrella sampling method to restrain the distance of two 
> molecules at several distances. Then I can use g_wham to get the free 
> energy as a function of the distance. Is there any way that I can get 
> the free energy as a function of another parameter? Thanks a lot.

Please define what the other parameter is.  Right now the only answer is "maybe, 
maybe not."



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list