AMBER Archive (2000)

Subject: MD-problem

From: bernd wellenzohn (bernd.wellenzohn_at_uibk.ac.at)
Date: Thu Apr 27 2000 - 03:38:22 CDT


Dear Amber Users!!

I am running a MD simulation with sander and after 1,5 ns the
calculation stops with the error message

COORDINATE RESETTING (SHAKE) WAS NOT ACCOMPLISHED WITHIN 3000
ITERATIONS!!

I am not sure wheter this is a Computer problem because the error occurs
after updating redhat.6 to redhat.6.2

Perhaps someone has the same problem and solved it!!!

Thanks

Bernd Wellenzohn