[gmx-users] umbrella potential
gmx3 at hotmail.com
Mon Sep 21 09:22:43 CEST 2009
You should also be aware that when you determine a PDF for a distance
constrained in 3D, you will always get a "trivial" entropy contribution
of -2 kT log(r), which will eventually make all curves tend downwards.
> Date: Sun, 20 Sep 2009 20:28:02 -0400
> From: jalemkul at vt.edu
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] umbrella potential
> Stefan Hoorman wrote:
> > I have performed a series of umbrella sampling simulations in order to
> > do a WHAM analysis. The profile.xvg file I obtain is a continuous
> > descending line along my distance axis. There is no increase in energy
> > after my two structures separate. Perhaps I am doing something wrong.
> Sounds like it, but there's no way anyone on this list will know that unless you
> describe your system in greater detail - how you generated the starting
> configurations, how many windows you used and what distances that corresponds
> to, the pull parameters you've specified in your .mdp file, and anything else
> that might be pertinent.
> > Thank you
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> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> gmx-users mailing list gmx-users at gromacs.org
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