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

Arthur Roberts aroberts99163 at yahoo.com
Fri Jun 4 20:54:40 CEST 2010

Hi, all,

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.

Much appreciated,

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

More information about the gromacs.org_gmx-users mailing list