Dear Yong Duan,
The compound was the docking result using sybyl. When I displayed the compound in the sybyl, I found two bonds were not connected. So i connected them in sybyl. Then I use amber to generate the topology file. Before it was minimized I display them in xleap. And the bonds were all connected. But when compound was minimized before md, there was an error said that the core was out. Then it program failed. I attached the file to this email.
Best wishes
Rilei Yu
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Received on Wed Jan 16 2008 - 06:07:23 PST
