[gmx-users] How to increase the tolerance for conjugate gradient minimization
aroberts99163 at yahoo.com
Fri Jun 4 20:54:40 CEST 2010
Is there a way to increase the tolerance for Conjugate Gradient energy
It seems that I can only get a Tolerance (Fmax) = 1e-4
emtol doesn't seem to do the trick. I tried several values.
Dr. Arthur Roberts, Ph.D.
University of California, San Diego
Skaggs School of Pharmacy and Pharmaceutical Sciences
9500 Gilman Drive #0703
La Jolla, CA 92093-0703
email: aroberts99163 at yahoo.com
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