Dear all, I would like to know if someone can give some hints on how to
convert a literature force field (Canongia Lopes-Padua force field on
ionic liquids) in Amber format. The main question regards the torsional
parameters, that must be converted from cos3 functional form to Amber
formulae. This task was certainly performed by Liu et al (J. Phys. Chem.
B 108, 12978 (2004), but they don't tell anything about how they did it.
Shall I calculate the torsional potential surface and fit it again with
the new formula?
Thanks a lot
Regards
Lorenzo
P. S. Sorry for sending to the wrong address amber.scripps.edu
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Received on Tue Mar 22 2011 - 10:30:04 PDT
