AMBER Archive (2006)

Subject: AMBER: PKDIV lone pair dihedrals

From: Lorenzo Gontrani (l.gontrani_at_caspur.it)
Date: Mon Oct 23 2006 - 12:16:25 CDT

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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