[AMBER] MCPB.py and ambmask for IRON

From: Prasanth G, Research Scholar <prasanthghanta.sssihl.edu.in>
Date: Fri, 1 Feb 2019 15:28:13 +0530

Dear all,

I am following the mcpb.py tutorial for a nonheme IRON containing protein.
I have submitted the files for gaussian job.

can someone tell me, where to find ambmask of iron. According to the
tutorial, i will have to make a mcpbpy_parmed.in with the same.

I am guessing, it should be FE1.
In this case, does 1 denote the charge of the metal or is it just a
representation of the iron (as ion).

should the mcpbpy_parmed.in read this way?

printBonds :FE1
printAngles :FE1
printDihedrals :FE1
printDetails :FE1

Thank you.

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Received on Fri Feb 01 2019 - 02:00:01 PST
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