[gmx-users] mdp options to generate xtc file but not trr file

[Justin Lemkul]

On 4/26/16 5:11 PM, Metallo Devasto wrote:
> How can i set mdp option to have a simulation that generate only the xtc
> file but without the trr file? ( i don't need trr and it has 2 times the
> size of the xtc file)
>
> my mdp option now are
>
> nstxout = 1000
> nstvout = 1000

Set the above two options to zero.

> nstfout = 0
> nstlog = 100
> nstenergy = 100
> nstxtcout = 100

This gets you an .xtc (in versions < 5.0, after that it's nstxout-compressed).

> nstcalcenergy = -1
> xtcprecision = 10

I would say it is unwise to reduce the .xtc precision by 100x.

-Justin

> xtc-grps = system
> energygrps = Protein Membrane Solvent
>
>
> i cant figure out how to do it, pls help :(
>

-- 
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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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