I'm trying to model a nickel containing organometallic compound. The
nickel needs to be bound to the organic portion of the molecule in a
similar layout to a crown ether. I've generated the molecule without
the nickel and run it through antechamber to assign atom/bond types,
etc. I created custom atom types for the nitrogen atoms that will bind
to the nickel and then used prmchk to create a frcmod file and then
manually edit it.
My problem is with getting information on the nickel. I was going to
load the organic portion, then a nickel in the correct position in
xLeap, make the nitrogen nickel bonds, CHECK the unit and supply the
new needed lengths, angles, etc with a separate frcmod file that I'll
create. Has anyone worked with Nickel in Amber and would you be
willing to share your information?
Thanks a lot,
Kara Di Giorgio
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Received on Wed Jun 01 2005 - 00:53:00 PDT
