Yes. A drug called MCPG was contained. I used tleap to construct MCPG
library and generate .top and .crd files.
Thank you for your suggestion.
Jason
On Wed, Aug 4, 2010 at 2:33 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> > When I was running Energy minimization, the energy sharply increased
> > and the work was aborted. What's could be the reason for this case?
>
> Do you have any custom-designed ligands? If so, how did you
> assign atom types?
>
> You could try running without restraint to see if that helps.
>
> Bill
>
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--
Yusheng Jason Jiang
Department of Chemistry
Georgia State University
Atlanta, 30302 GA
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Received on Wed Aug 04 2010 - 12:00:06 PDT
