[gmx-users] (no subject)
jalemkul at vt.edu
Sun Jun 8 17:41:29 CEST 2014
On 6/8/14, 2:50 AM, #ZHANG HAIPING# wrote:
> Dear gromacs user:
> In the online manul it says "the frequency for writing dH/dlambda and possibly Delta H to dhdl.xvg, 0 means no ouput, should be a multiple of nstcalcenergy". But in the tutorial of free energy circulation of methane it use "nstdhdl = 10" and nstcalcenergy is used default, while the default nstcalcenergy is 100. I am little confused why in here the nstdhdl is not a multiple of nstcalcenergy. Can anyone help, thanks a lot.
I wrote the tutorial a long time ago, and IIRC 10 was the default at that time.
I need to update that tutorial for more recent versions. In any case,
nstcalcenergy should be reset if any of the pertinent values are lower (i.e.
grompp should tell you that nstcalcenergy is being reset to 10 in this case).
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
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