Dear Amber Users,
I am interested in deriving parameters for an active site containing Cu2+
and Ca2+ ions. I am following the MCPB.py protocol (
http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm).
I have successfully performed geometry optimization and calculation of
force constants for the optimized active site using GAMESS. However, it
seems to me that one step after the geometry optimization and fc
calculation is missing; the MCPB.py script asks for a gaussian fchk file
which obviously will not be available if someone uses GAMESS. I am at loss
about how to proceed hereon. I am hoping that someone here would suggest a
method of using the GAMESS output for obtaining the amber parameters, using
the MCPB.py workflow.
Thank you.
Abhishek Acharya
Center for Cellular and Molecular Platforms
NCBS, Bangalore.
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Received on Wed Sep 07 2016 - 02:30:03 PDT
