Subject: prediction of DeltaG (solv) from octanol

From: "Teodorico Ramalho" <[email-masked]>
Date: Fri, 28 Dec 2001 23:26:51 -0200

Hi CCL's, 

    I would like of make solvation calculation utilised PCM model with G98w, OCTANOL 1. This solvent is not defined to this type calculation. I used keyword: EPS to define dielectric constant and RSOLV to define solvent radius of ocatanol. However, the DeltaG (solv) no was calculed. Anybory know how I make to obtain DeltaG (solv) to some molecules in octanol with pcm model from G98 rev A11.

 Thank you for help me.

With kind regards,

Teodorico C. Ramalho.