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.
