Subject: Re: CCL:looking for a rigid body minimization prog

From: Peking <[email-masked]>
Date: Tue, 30 Jan 1996 15:39:12 -0500 (EST)

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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From: A J Turner <[email-masked]>
Date: Tue, 30 Jan 1996 18:11:12 +0000 (GMT)

Hi!

This is just about achievable using charmm and the internal coordinate 
contrains - and or shake.

Also I believe that the redundant optimiser in G94 will do it.

It is possible to set up a zmatrix to do this as well - but it would be 
quite importants to set the matrix up correctly - or the hessian update 
might die.

If you let me have any more info on what you want to do I might be able 
to help soem more.

Hope this is of some use 

Alex

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