[gmx-users] How to increase the tolerance for conjugate gradient minimization
mark.abraham at anu.edu.au
Sat Jun 5 02:45:24 CEST 2010
----- Original Message -----
From: Arthur Roberts <aroberts99163 at yahoo.com>
Date: Saturday, June 5, 2010 4:57
Subject: [gmx-users] How to increase the tolerance for conjugate gradient minimization
To: gmx users <gmx-users at gromacs.org>
> Hi, all,
> Is there a way to increase the tolerance for Conjugate Gradient
> energy minimization?
> It seems that I can only get a Tolerance (Fmax) = 1e-4
> emtol doesn't seem to do the trick. I tried several values.
The code's fine in 4.0.7. Does your .mdp value match that reported in the .log file? Ditto in gmxcheck on the .tpr?
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