Subject: Re: CCL:Dipole-Dipole Interaction in Dynamics

From: [email-masked] (Joel Polowin)
Date: Fri, 23 Feb 96 11:50:38 -0500

> Date: 21 Feb 1996 07:18:07 GMT
> From: [email-masked]
> 
>    Is there a Molecular Dynamics Package which incorporates dipole-dipole
> interaction in the electrostatic computation?.
> I would appreciate any input in this regard.

Any package that does molecular dynamics with an MM2-derived force field
should include interactions of bond dipoles.  (HyperChem does; please
contact me for details.)  I don't know of any that explicitly include
effects of molecular dipoles, but I'm not sure if that's what you were
asking about.

Joel

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Joel Polowin, Ph.D.   Manager, Scientific Support
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