Dear amber users, I am building the topology of a molecule with several
explicit lone pairs (around C=O fragments).
I was wondering if anyone knows why all the PKDIV values of lone-pair torsions
are set to zero (parm99).
Maybe it is a stupid question..lone pairs are "kept" by BOND and ANGLE
parameters, they are enough..
Thanks
Lorenzo
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Lorenzo Gontrani
CASPUR -
http://www.caspur.it
Consorzio per le Applicazioni di Supercalcolo Per Università e Ricerca
via dei Tizii, 6 - 00185 Roma
Tel +39 06 44486812
Fax +39 06 4957083
GSM +39 338 7615798
Email l DOT gontrani AT caspur DOT it
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Received on Wed Oct 25 2006 - 06:07:14 PDT
