[gmx-users] Re: Re: g_sham problem

[Justin A. Lemkul]

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

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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