[gmx-users] Umbrella sampling version 5.0

Justin Lemkul jalemkul at vt.edu
Wed May 4 03:23:28 CEST 2016

On 5/3/16 9:18 PM, Steve Seibold wrote:
> I have used the older version of Gromacs 4.x.x to do umbrella sampling; I have just installed Gromacs 5.0 and found that the tutorials on line are now for Gromacs 5.1. Is there a huge difference in the protocol from 5.0 to 5.1? I used a youtube illustration to install Gromacs. I tried to install 5.1.x but it failed...If necessary I will attempt to install 5.1.x, but only if it is necessary....

The pull code underwent significant changes between 4.6.x to 5.0.x to 5.1.x, so 
I never did a 5.0 tutorial because I knew it was going to be completely changed 

Installing 5.0 and 5.1 should be basically identical processes.  There's no real 
reason to start new science with old software :)



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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