[gmx-users] Gromacs 5 umbrella sampling

[Justin Lemkul]

On 4/8/14, 11:28 AM, Andres Ortega Guerrero wrote:
> I am sorry, I meant the problem you suggest about g_wham, of the interpretation of the position restraints and the pmf calculation , that if I use x and y position restraint , I need and external wham, in order to get the correct pmf
>

g_wham is only designed to work with the pull code within Gromacs.  That much 
has been true for as long as I have used Gromacs, and I have seen no change to 
indicate otherwise.  Alan Grossfield's WHAM implementation is very generalized 
and is widely used for a variety of reaction coordinates.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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
http://mackerell.umaryland.edu/~jalemkul

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