[gmx-users] umbrella sampling tutorial

[Ming Tang]

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.

Thanks,
Ming

-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Justin Lemkul
Sent: Thursday, 12 March 2015 9:50 PM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] umbrella sampling tutorial



On 3/12/15 2:41 AM, Ming Tang wrote:
>
> Dear Justin,
>
> The results turned out that the COM distance between them is the same over time, seems that both Chain_A and Chain_B had been pulled by the same force in the same direction, which is different from the tutorial.
>

Switch Chain_A and Chain_B in the .mdp file.

-Justin

--
==================================================

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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