[gmx-users] mdp file for 370 K MD based on Justin's tutorial

[Justin Lemkul]

On 5/22/17 6:47 AM, ZHANG Cheng wrote:
> Dear Joao,
> Sorry, I forgot. Thank you for reminding me. Is that all right now? Is that true that NVT needs to change two lines, while NPT and production run only need to change one line?
>
>

Yes.

-Justin

> Yours sincerely
> Cheng
>
>
> 1) In the NVT:
> ref_t = 370  370           ; reference temperature, one for each group, in K
> gen_temp = 370 ; temperature for Maxwell distribution
>
>
>
> 2)  In the NPT:
> ref_t = 370  370        ; reference temperature, one for each group, in K
>
>
> 3) In the production run:
> ref_t		= 370 	  370	        ; reference temperature, one for each group, in K
>

-- 
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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 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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