Hello:
I am trying to get the FF for a "small" molecule bearing a pseudoaromatic
tricyclic system. Antechamber assigns atom type "cd" (= "cc") to a carbonyl
carbon comprised, in a six-atom cycle, between to N atoms
-N-CO-NH-
In consequence, a number of unknowns arises:
BOND K(kcal.mol-1.ang-2) Dist0(ang) Source
cd-o
ANGLE K(kcal.mol-1.rad-2) Theta0(deg) Source
c -cd-na
n -cd-o
nc-cd-o
DIHEDRAL Path V(kcal.mol-1.rad-1) Phase(deg.) Period Source
IMPROPER V(kcal.mol-1.rad-1) Phase(deg.) Period Source
ca-ca-ca-na
cd-na-cc-nc
c -cc-cd-na
n -nc-cd-o
c3-ca-na-cc
Such data are not available in gaff.dat even on replacing "cd" with "cc".
I could replace "cd" with "c", but in a perhaps too blind way of doing.
Thanks for advice
francesco pietra
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Received on Fri Sep 18 2015 - 01:00:03 PDT
