Thanks a lot for the help.
Best regards, Haiping Zhang ________________________________________ 发件人: gromacs.org_gmx-users-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> 代表 Justin Lemkul <jalem...@vt.edu> 发送时间: 2014年6月8日 23:39 收件人: gmx-us...@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 -- ================================================== 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 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
