[gmx-users] Re: Re: g_sham problem

Justin A. Lemkul jalemkul at vt.edu
Sun Jul 8 15:44:26 CEST 2012

On 7/8/12 9:39 AM, siddhant jain wrote:
> Thanks Justin
> Also I wanted to ask that to know my structure which has minimum energy, can
> I take the corresponding values of principle components, look at the time at
> which they occur simultaneously, and hence note the structure corresponding
> to that time. Will it be reasonable enough or its vague.

You can certainly identify structures within different regions of the free 
energy surface in this way.  Just be careful about saying any structure has a 
particular "energy" value, since this can mean a number of different things.



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


More information about the gromacs.org_gmx-users mailing list