AMBER Archive (2008)

Subject: AMBER: Disturb you for help!

From: ë (yulaomao1983_at_yahoo.com.cn)
Date: Mon Jan 14 2008 - 10:16:37 CST


Dear anyone who may concern this letter,
   
  I came across two problems: one of the problem is that : when that I carry out md simulation, I find the the two bonds of my ligand molecular become disconnected; another problem is that when the md simulation is finished, I can get a frame with the lowest energy. Can I say this frame is the best conformation of my model, or it most like the crystal structure of the molecular?
   
  Thanks in advance!
  Best wishes
   
  Rilei Yu

       
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