[gmx-users] Problem with Group and Verlet cut -off scheme

[Justin Lemkul]

On 7/8/16 10:20 AM, Ben Tam wrote:
> Hi Mark,
>
>
> It shouldn't, what I am simulated is a crystal structure and my tabulated forcefield is only up to 3nm. Do you think the problem is there? To avoid the charge group, I am putting in the section of [atoms]:
>
>
> [ atoms ]
> ;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
> 1 Mg 1 MOL Mg 1
> 2 O1 1 MOL O1 2
> 3 O2 1 MOL O2 3
> 4 O3 1 MOL O3 4
> .        .      .         .             .       .
>
> .        .      .         .             .       .
>
> .        .      .         .             .       .
>
>
> ... etc.
>
>

The DD setup section of the .log file will tell you exactly what the limiting 
interactions are.

-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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