[gmx-users] umbrella sampling tutorial

[Justin Lemkul]

On 3/12/15 8:49 PM, Ming Tang wrote:
> Dear Justin,
>
> I switched Chain_A and Chain_B in the .mdp file, but got the same result.
> In the tutorial:
> pull-ngroups: (1)
> The number of pull groups, not including the absolute reference group, when used. And we need to assign the Chain_B as the reference group.
>

So does this mean things are working if you set pull-ngroups = 1 (which it 
should have been)?

-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 629
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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