[gmx-users] How the "Fmax" is determined without "emtol" in the mdp file?
Justin Lemkul
jalemkul at vt.edu
Fri Jan 18 15:05:49 CET 2019
On 1/18/19 8:55 AM, ZHANG Cheng wrote:
> I am doing an energy minimization in a vacuum condition. There is no "emtol" in the mdp file. The energy converges in the end, and tell me "Fmax < 10" as shown below. So how this "< 10" is determined?
Every keyword that requires a numerical setting has a default value. See
the manual. Not every default is appropriate in all cases.
-Justin
>
> Steepest Descents converged to Fmax < 10 in 4063 steps
> Potential Energy = -2.3973977e+04
> Maximum force = 9.8130465e+00 on atom 405
> Norm of force = 1.5696382e+00
>
>
>
>
>
>
>
> My mdp file is:
>
>
> integrator = steep
> nsteps = 10000
> nstxout = 0
> nstfout = 0
> nstlog = 100
>
>
> cutoff-scheme = Verlet
> nstlist = 20
> ns_type = grid
> pbc = xyz
> verlet-buffer-tolerance = 0.005
>
>
> coulombtype = reaction-field
> rcoulomb = 1.1
> epsilon_r = 15 ; 2.5 (with polarizable water)
> epsilon_rf = 0
> vdw_type = cutoff
> vdw-modifier = Potential-shift-verlet
> rvdw = 1.1
--
==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com
==================================================
More information about the gromacs.org_gmx-users
mailing list