----- 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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