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

[Arthur Roberts]

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: aroberts99163 at yahoo.com
cell: 206-850-7468
skype=aroberts92122