stein at microvirus.chem.tufts.edu
Tue Aug 6 11:01:46 EST 1996
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
****&&&& 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
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
Any hints appreciated.
Dr. Christoph Steinbeck
mailto:stein at microvirus.chem.tufts.edu
Dep. of Chemistry, Tufts University,
62 Talbot Ave., Medford, Massachusetts 02155
Phone: (617) 627-3881 FAX: (617) 627-3443
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