Thank you so much, Justin and Mark!
-- Original --
From: "ZHANG Cheng"<272699...@qq.com>;
Date: Fri, Jan 18, 2019 09:55 PM
To: "gromacs.org_gmx-users";
Subject: How the "Fmax" is determined without "emtol" in the mdp file?
I am doing an energy
Hi,
There are defaults, and documented online: e.g.
http://manual.gromacs.org/documentation/current/user-guide/mdp-options.html#energy-minimization
Mark
On Fri, Jan 18, 2019 at 2:56 PM ZHANG Cheng <272699...@qq.com> wrote:
> I am doing an energy minimization in a vacuum condition. There is no
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
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?
Steepest Descents converged to Fmax < 10 in 4063 steps
Potential Energy = -2.3973977e+04
