[gmx-users] 答复: (no subject)

#ZHANG HAIPING# HZHANG020 at e.ntu.edu.sg
Mon Jun 9 10:09:57 CEST 2014

Thanks a lot for the help.

Best regards,
Haiping Zhang
发件人: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> 代表 Justin Lemkul <jalemkul at vt.edu>
发送时间: 2014年6月8日 23:39
收件人: gmx-users at gromacs.org
主题: Re: [gmx-users] (no subject)

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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