Lone Pairs.

From: Fred P. Arnold <fparnold_at_chem.nwu.edu>
Date: Wed 7 Feb 2001 16:19:32 -0600 (CST)


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.
Received on Wed Feb 07 2001 - 14:19:32 PST
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