[gmx-users] Re: starting temperature equilibration phase

Justin Lemkul jalemkul at vt.edu
Wed Aug 7 20:37:57 CEST 2013

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 A. Lemkul, Ph.D.
Postdoctoral Fellow

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

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


More information about the gromacs.org_gmx-users mailing list