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.
Much appreciated,
Art
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: aroberts99...@yahoo.com
cell: 206-850-7468
skype=aroberts92122
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