[gmx-users] HOW TO SPLIT RESIDUES

[Justin Lemkul]

On 3/1/17 12:26 AM, Subashini .K wrote:
> Hi gromacs users,
>
> How to split residue 2?
>
> Here, there are two identical organic compounds in water.
>
> Each compound has 29 atoms (consisting of carbon, nitrogen and hydrogen)
>
> Gave the command splitres 2.
>
> How to proceed after that?
>

This should have given you two new index groups, one with each molecule.  If 
that's not what you want, you'll have to explain in greater detail what you're 
trying to accomplish.

-Justin

>
> 0 System              :  9664 atoms
>   1 Other               :    58 atoms
>   2 MOL                 :    58 atoms
>   3 Water               :  9606 atoms
>   4 SOL                 :  9606 atoms
>   5 non-Water           :    58 atoms
>
>  nr : group       !   'name' nr name   'splitch' nr    Enter: list groups
>  'a': atom        &   'del' nr         'splitres' nr   'l': list residues
>  't': atom type   |   'keep' nr        'splitat' nr    'h': help
>  'r': residue         'res' nr         'chain' char
>  "name": group        'case': case sensitive           'q': save and quit
>  'ri': residue index
>
> Thanks,
> Subashini.K
>

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

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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