[gmx-users] correction in oplsaa to rb conversion?
gilclaudio at yahoo.com
Tue May 2 08:25:07 CEST 2006
I just derived the conversion of the dihedral
constants from OPLSAA to RB and I get a set of
equations different from the ones printed in the
manual (3.3, p 56).
C1 = V1 / 2 - 3 V3 / 2
C3 = 2 V3
These are the negative of what is printed in the
The rest are the same. I'd like to know if what I did
was correct. I can send the mathematica file to those
interested in the derivation.
University of Asia and the Pacific
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