Hi, EM is implemented separately from MD, and since people rarely write enough trajectory-frame coordinates from EM for I/O to be a serious issue, there's no good reason to support XTC writing. You can always use trjconv to post-process out the groups or steps you want, etc.
Mark On Tue, May 19, 2015 at 4:13 PM Justin Lemkul <jalem...@vt.edu> wrote: > > > On 5/19/15 10:10 AM, Vy Phan wrote: > > Dear Justin Lemku, > > I am so thankful for your help > > Could you please help me more ? > > Here is the way I control output file for energy minimization step , > > integrator = cg > > nstcgsteep = 1000 > > emtol = 100.0 > > emstep = 0.01 > > nsteps = 5000 > > ; Output control > > nstxout = 0 > > nstvout = 0 > > nstfout = 0 > > nstenergy = 50 > > nstlog = 50 > > nstxout-compressed = 50 > > > > But, the parameter file in the mdout.mdp file like this > > > > ; OUTPUT CONTROL OPTIONS > > ; Output frequency for coords (x), velocities (v) and forces (f) > > nstxout = 50 > > nstvout = 0 > > nstfout = 0 > > ; Output frequency for energies to log file and energy file > > nstlog = 50 > > nstcalcenergy = 100 > > nstenergy = 50 > > ; Output frequency and precision for .xtc file > > nstxout-compressed = 0 > > compressed-x-precision = 1000 > > > > > > I do not know why this happen ? > > IIRC you can't write an .xtc during EM, only during actual dynamics. > There's > probably some magic that grompp does to translate this, but I've never > looked > into it. > > -Justin > > -- > ================================================== > > 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 > > 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.