[gmx-users] Erro in SMD simulation..

[Justin Lemkul]

On 4/1/14, 2:18 PM, Kalyanashis wrote:
> Thank you so much Justin. Now I am trying with a rectangular box. I don not
> whether it will work or not.
>

There shouldn't be any guesswork involved.  You know what the initial COM 
separation is (or you can easily calculate it or wait for grompp to print it 
out), and you know from pull_rate1 and the number of steps what the maximum 
displacement should be, so you can plan accordingly.

-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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