PC GAMESS/Firefly-related discussion club
Re^2: Torsion angle PES scan using DLC
Pedro Silva
pedros@ufp.pt
Regarding my last email:
I have found that that during PES scans, the constrained torsion only remains constrained during the first 5 torsion scan steps. Afterwards, its value becomes unpredictable. This does not prevent one from running the PES scan, but it does force us to separate it in several smaller scans with ndisp1=5 each.
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Tue Nov 4 '08
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