Hi,
I'm trying to see how torsion term is calculated. I calculated a torsion
profile by evaluating the energies with and without PK of the torsion
zeroed and taking the difference. However, the result is different from
what is directly calculated from the torsion term itself (all applied
terms considered). The two profiles have similar shape, but are shifted
relative to each other. Did I miss anything? Thanks.
Guanglei
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Received on Wed Mar 03 2004 - 16:53:00 PST
