Re: [AMBER] Which method is the best way to solve metalloprotein?MCPB or Only consider Electrostatic and VDW

From: Ben Roberts <>
Date: Fri, 30 Dec 2011 10:20:16 -0500

On 30/12/2011, at 10:12 AM, JiYuan Liu wrote:

> Hi Ben,
> When I used the wrong calib.xml to perform the minimization,I have done
> your suggestion,the step by step minimization is showed that the one of
> the metal ion ZN2+ have a large force to attract the furanic ring oxygen
> of the ligand,then the furanic ring was moved right and left until my
> ligand was deformed in that position.

And which components of the total potential energy are implicated here? The bonds? Angles? Torsions? Something else?

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Received on Fri Dec 30 2011 - 07:30:03 PST
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