[gmx-users] Re: starting temperature equilibration phase

[Justin Lemkul]

On 8/7/13 2:36 PM, ypca wrote:
> Thank you very much for the answers Justin.
>
> I also would like to know if i could calculate RMSD for backbone and side
> chains without the hydrogens atoms, is it possible?
>

Of course.  Please refer to basic tutorial material and read in the manual about 
index groups, though everything you want to do is covered by default groups; all 
you have to do is choose them when running g_rms.

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
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Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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