about constraints

From: Hyuk Soon Choi <chs_at_postech.ac.kr>
Date: Thu 21 Sep 2000 23:22:08 +0900 (KST)

Dear AMBER experts,

I have n same molecules in my MD simulation. Here I want to treat each of them
as hard molecule which means their internal structure is constrained, and
the intermolecular distance can be varied. For example, consider about
hard water simulation in which every water molecule is constrained, but their
translation and rotaion is allowed.

Do I have to set every force constants quite high? Or any other
ideas? Thank you in advance.

 Hyuk Soon Choi, Postdoctoral Fellow
 Center for Superfunctional Materials, Department of Chemistry,
 Pohang University of Science and Technology, Korea
Received on Thu Sep 21 2000 - 07:22:08 PDT
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