Overheating

Christoph Steinbeck stein at microvirus.chem.tufts.edu
Tue Aug 6 11:01:46 EST 1996


Dear Xplorers,

during calculations with the sa.inp and dg_full_embed.inp I run into the
following error message:

X-PLOR>      evaluate ($critical=$temp/$bath) 
 EVALUATE: symbol $CRITICAL set to    66.6716     (real)
 X-PLOR>      if ($critical >  10. ) then 
 NEXTCD: condition evaluated as true
 X-PLOR>         display  ****&&&& rerun job with smaller timestep
(i.e., 0.003) 
 ****&&&& rerun job with smaller timestep (i.e., 0.003)

Unfortunately, using a smaller timestep did not work. 
Or to be more exact: How small can the timesteps be to be still
sensefull?
It seems, that the sa.inp has less problems with that since it usually
produces more structures before it aborts.

The problem appeared after adding more noe constraints. Could there be a
conjunction?

Any hints appreciated.

Greetings, Chris

-- 
Dr. Christoph Steinbeck 
mailto:stein at microvirus.chem.tufts.edu
http://www.tufts.edu/~csteinbe/
Dep. of Chemistry, Tufts University, 
62 Talbot Ave., Medford, Massachusetts 02155
Phone: (617) 627-3881      FAX: (617) 627-3443
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