AMBER Archive (2006)

Subject: AMBER: transition state

From: John Chuang莊曜遠老師 (yaoyuan.chuang_at_gmail.com)
Date: Mon Aug 07 2006 - 11:06:50 CDT

 Dear all,

I am new to the AMBER program. I would like to solvate
a transition state structure (small organic molecule)
in the water box and perform MD simulation. However,
the atomtype and valency of the transition state is
not found in the force field. Is there any way to
solve this problem? Does the QM/MM option able to
handle it?

Yao-Yuan (John) Chuang 

-- 
Yao-Yuan (John) Chuang
Assistant Professor, Department of Applied Chemistry
National University of Kaohsiung
700 University Road, Nanzih District, Kaohsiung, Taiwan 811

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