[AMBER] [MCPB] The force field parameter problem of the MCPB

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From: Huimin Tian <201921150072.mail.bnu.edu.cn>
Date: Fri, 14 Jan 2022 21:30:34 +0800 (GMT+08:00)

Dear all,
I have a question about the the force field parameter problem of the MCPB.NiFe hydrogenase H2 binding conformation, according to the MCPB process,the force field parameters are obtained based on the optimization of the small model of Ni(II)Fe(II)H2, using the default H2-metal bond parameter value, H2 will leave when it is minimized. Why?Thanks and Regards,Tian

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Received on Fri Jan 14 2022 - 06:00:03 PST