From chemistry-request@www.ccl.net Wed Feb 10 06:38:40 1999 Received: from bioem.ing.uniroma1.it (bioem.ing.uniroma1.it [151.100.8.36]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id GAA29766 Wed, 10 Feb 1999 06:38:36 -0500 (EST) Received: from bioem.ing.uniroma1.it (bioem.ing.uniroma1.it [151.100.8.36]) by bioem.ing.uniroma1.it (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id MAA13694 for ; Wed, 10 Feb 1999 12:44:49 -0800 Sender: daniele@bioem.ing.uniroma1.it Message-ID: <36C1EFC0.ACBF9D96@bioem.ing.uniroma1.it> Date: Wed, 10 Feb 1999 12:44:48 -0800 From: Daniele Spera X-Mailer: Mozilla 4.04 [en] (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: whole CCL Subject: CCL: G94 PCM and external field Content-Type: multipart/alternative; boundary="------------61538163D342205FE9DADAFA" --------------61538163D342205FE9DADAFA Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit 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 -- _____________ Daniele Spera Universita' di Roma "La Sapienza", Italy E-mail: daniele@bioem.ing.uniroma1.it --------------61538163D342205FE9DADAFA Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit 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: daniele@bioem.ing.uniroma1.it
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