rattle errors.

From: Brian Bennion (brian_at_youkai.llnl.gov)
Date: Thu Jan 13 2005 - 10:56:25 CST


This is common problem when systems are jumped from 0 Kelvin to 310 Kelvin
without proper minimization. And even then, a good minimized structure is
bound to have problems with such a large temperature jump.

your log shows that the gradient tolerance is greater than 1000, which is
diffinitely NOT minimized. Then an impulse of energy is given which rips
the rattle routine apart.

Try much more minimization, until the gradient tolerance is less than 10.


**Brian Bennion, Ph.D. **
**Computational and Systems Biology Division **
**Biology and Biotechnology Research Program **
**Lawrence Livermore National Laboratory **
**P.O. Box 808, L-448 bennion1_at_llnl.gov **
**7000 East Avenue phone: (925) 422-5722 **
**Livermore, CA 94550 fax: (925) 424-6605 **

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