AMBER Archive (2005)

Subject: Re: AMBER: Is the MD simulation normal

From: Shulin Zhuang (shulin.zhuang_at_gmail.com)
Date: Wed Jun 29 2005 - 10:03:20 CDT

Dear Prof. Duan and Prof. Ross,
I samples several snapshots from the NPT trajectory and superimpose
them. The ligand slide much away from the initial position.
Superimposition of the complex reveals that the configuration of the
ligand changed much. I find that this may be due to the unstable of
the initial structure of the ligand. I think it is the configuration
change that leads to the problem.

best regards 

-- 
   Shulin Zhuang
Chemistry Department 
Zhejiang University PRC
shulin.zhuang_at_gmail.com
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu