8 Oct
2003
8 Oct
'03
6:19 p.m.
Dear modellers,
I have prepared a toplogy file for an organic molecule, but so far I omitted the internal coordinate part of the RESI entry. An optimization of the structure (short MD and final minimization) runds smoothly (no warnings or error messages) but the geometry after optimization is far from reasonable.
Are the IC data needed when I start an optimization after TRANSFER_XYZ from an experimental structure?
Thanks very much in advance,
Oliver
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Oliver Hucke (PostDoc)
Biomolecular Structure Center
Dept. of Biochemistry
University of Washington
Health Sciences Building K-418C
1959 NE Pacific St
Seattle, WA 98195
T:(206)685-7046
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