[gmx-users] mdp options to generate xtc file but not trr file
jalemkul at vt.edu
Tue Apr 26 23:15:51 CEST 2016
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.
> xtc-grps = system
> energygrps = Protein Membrane Solvent
> i cant figure out how to do it, pls help :(
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
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