[gmx-users] How to increase the tolerance for conjugate gradient minimization

Arthur Roberts aroberts99163 at yahoo.com
Tue Jun 8 03:10:02 CEST 2010

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.


On Jun 4, 2010, at 5:45 PM, Mark Abraham wrote:

> ----- 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?
> Mark --
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Art Roberts
7254 Shoreline Dr. #130
San Diego, CA 92122
cell: 206-850-7468
email: aroberts99163 at yahoo.com

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