[AMBER] Right metal ion model

From: anu chandra <anu80125.gmail.com>
Date: Tue, 26 Jan 2016 16:34:26 +0000

Dear Amber users,

The protein I am working with have a Mn2+ ion at its active site. The ion
suspected to form coordination bond with neighboring residues and these
bonds will break and re-form during the course the reaction. As read from
the tutorial page, I suppose I should use the non-bonded model. But, I just
wonder which of the non-bonded model ( 12-6 Lj or 12-6-4 Lj) better suite
in my case.

Any help would be very much appreciated.

Many thanks

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Received on Tue Jan 26 2016 - 09:00:03 PST
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