Hello,
Pardon if this is a frequent and silly question, but I am new to Amber.l
In the parm94.dat and later files, I see that the Lone Pair type from the
earlier parm91.dat has disappeared. I would like to model a
donor-acceptor type interaction (LP on histidine to Cu) without explicitly
putting in the bond. Will the current FF definition with the RESP charges
be sufficient, or should I refit presuming a dummy atom at some position
approximating where an LP would be? I read the '95 Cornell paper, but
didn't find a clear answer. My inorganic roots say that I should have a
locus of charge displaced from the N nucleus explicitly present, in order
to achieve the correct directionality.
Thanks for your time.
=Fred Arnold
Frederick P. Arnold, Jr.
NUIT, Northwestern U.
f-arnold_at_northwestern.edu
Received on Wed Feb 07 2001 - 14:19:32 PST
