Subject: Re: CCL:PCM calculations..

From: "Robert Fraczkiewicz" <[email-masked]>
Date: Mon, 20 Oct 1997 13:09:44 -0500

On Oct 20, 12:29am, <[email-masked]> wrote:
> Subject: CCL:PCM calculations..
>
> Hi, folks. Got a few questions concerning PCM for solvation effect,
> I'd appreciate any comments from the experts ouut there.
>
>
> 3. Is there any new development in the gradient calculations with PCM
> recently? Or, any other methods has analytical gradients? (besides
> Truhlar's g-Born and Troung's GCOSMO)
>

Yes, program FANTOM can very quickly calculate analytical gradient of solvation
energy, if that fits your definition of "other methods". See
http://www.scsb.utmb.edu/fantom/ for details.

Robert Fraczkiewicz
University of Texas Medical Branch
Galveston, TX 77555