Subject: CCL: G94 PCM and external field

From: Daniele Spera <[email-masked]>
Date: Wed, 10 Feb 1999 12:44:48 -0800

Dear CCLers,

I am doing some particular work about biological solvated molecules
exposed to external fields, static and  dinamic, in order to comprehend
the mechanism of interaction, specifically the belated complexation of
protoporphirin IX with metallic ions due to an external microwave
field.  G94 does not provide either any procedure for dynamic external
field, nor does G98: besides my molecular system's dimensions does not
allow any calculation with the solvent (PCM model) within reasonable
time, neither does it neglecting sidechains or substituing them by
hydrogens. Has anyone worked with G94 implemented PCM model, or ever
considered external fields, static and dinamic? Can anyone point to some
references? Any suggestion will be appreciated and I willl summarize it.

Daniele Spera

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Daniele Spera
Universita' di Roma "La Sapienza", Italy
E-mail: [email-masked]