Hi Lachele,
>Someone here is trying to do a charge perturbation in Amber9.
>
>He is successful when he uses a cap with igb=10, but not
>otherwise (with other variables controlled: same two top
>files, etc.).
>
>
>
That's interesting ... igb=10 has not been tested with TI simulations,
though this has been a goal.
>It doesn't look like an input issue because when it isn't
>successful, the job goes for a few thousand steps and seems to
>just hang (using cpu according to top, but not writing any
>output for, like, 20 hours). If it were an input issue, it
>probably wouldn't go at all. Feel free to disagree, of course.
>
>
>
I'm not sure about cap without igb=10 for TI simulations ...
Best,
Ray
--
====================================================
Ray Luo, Ph.D.
Department of Molecular Biology and Biochemistry
University of California, Irvine, CA 92697-3900
Office: (949)824-9528 Lab: (949)824-9562
Fax: (949)824-8551 e-mail: rluo.uci.edu
Home page: http://rayl0.bio.uci.edu/rayl/
====================================================
Received on Wed Apr 05 2006 - 23:49:41 PDT
