Hi Everyone,
I am trying to generate AMBER parameters for a protein which has two
ions (Zn and Cu) in its active site.
Both ions share a common histidine which is doubly deprotonated (no
proton on delta and epsilon positions).
I am trying to do this using MCPB.py but am getting error as there is
no doubly deprotonated Histidine in AMBER forcefield.
Please suggest how to go about this.
Regards
Abhilash
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Received on Tue Jun 04 2019 - 03:30:03 PDT
