Subject: looking for a rigid body minimization prog

From: [email-masked] (Soumya S. Patnaik MLPJ UTC)
Date: Tue, 30 Jan 96 11:25:19 EST

Dear Colleagues,

I am looking for a program that would do
minimization of the energy of association of two or
more molecules while considering each molecule rigid.

Does anyone have access to such a program? Thanks in advance

Soumya Patnaik

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Dr Soumya S. Patnaik         email:  [email-masked] +
+ Materials Laboratory, Wright Patterson AFB                           +
+ usmail:  WL/MLPJ, Bldg 651, 3005 P St, Ste 1, WPAFB, OH 45433-7702   +
+ Telephone:  (513) 255-6671 ext.3116           FAX:  (513) 255-1128   +
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From: Peking <[email-masked]>
Date: Tue, 30 Jan 1996 15:39:12 -0500 (EST)

> Does anyone have access to such a program? Thanks in advance
	
	I think that you can construct a z-matrix format of 2 molecule 
separately and then put them together, specify al the parameters in the 
molecule as constraints. so this just leaves 3 other parameters between 2 
molecule not constraint(they are distance, angle, and diherdral angle 
betwwen the first atom of the 2nd molecule and another atom you choose 
>from the 1st molecule) . Then you just submit the job in G94

	This does work, but a little lousy to specify the constraints

xiaopeng

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