[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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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