[gmx-users] Gromacs 5 umbrella sampling

[Justin Lemkul]

On 4/4/14, 9:17 AM, Andres Ortega Guerrero wrote:
> i am aggre with you Justin
>
> But  when i used pull_group0_name    = protein2pull
>
> this warning appear : WARNING 1 [file pull_npt.mdp, line 70]:
>    Unknown left-hand 'pull_group0_name' in parameter file
>
>
> and if i used
>
> pull-coord1-groups = 26 1
>
> 26 is the index number of the protein2pull in the index file
>
> ERROR:
> Pull group index in pull-coord1-groups out of range, should be between 0 and 3
>
>
> Based on this, it is not clear to me, how is the definition of the group0 as in gromacs 4.6.5,
>

Sorry, no idea.

-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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