AMBER Archive (2008)

Subject: 回复： AMBER: RE: 回复： RE: AMBER: Disturb you for help !?=

From: 捞毛 渔 (yulaomao1983_at_yahoo.com.cn)
Date: Mon Jan 14 2008 - 23:33:49 CST

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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