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
