AMBER Archive (2004)

Subject: AMBER: octavalent metal

From: Brent Krueger (kruegerb_at_hope.edu)
Date: Fri Jun 25 2004 - 16:17:01 CDT

I am working with a lanthanide-containing protein and the metal site is
octavalent. Leap doesn't allow me to form more than six bonds to the metal
site. How do I modify the valency restriction in leap?

Also, if I want to run a GBSA simulation, where do I include an appropriate
radius value (whatever that is) for my lanthanide?

Thanks,
Brent

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