I agree the code is fine. Is there a parameter that I need to change
to increase the tolerance? I have issues energy minimizing a small
molecule in the presence of a macromolecule. One work around is to
increase the energy of the small molecule, so that the macromolecule
no longer dominates the energetics. I would appreciate your input.
Art
On Jun 4, 2010, at 5:45 PM, Mark Abraham wrote:
----- Original Message -----
From: Arthur Roberts <aroberts99...@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@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?
Mark --
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Art Roberts
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