Subject: Re: CCL:Solvent mutation

From: "Luiz C. Gomide" <[email-masked]>
Date: Wed, 12 Mar 1997 19:21:10 -0300 (BST)

Dear Longo, the best thing to do is:

- solute mutation to a dummy in water

- solute mutation to a dummy in methanol

You will get the free energy of transfer.

By
L C Gomide Freitas
DQ-UFSCAR-BRAZIL

On Tue, 11 Mar 1997 [email-masked] wrote:

> 
>    Hi there,
> 
>    Could anyone give me some pointers or references of MC or MD
>    simulations involving **solvent** mutation? That is, the solute
>    is kept the same during simulation, but the solvent is changed
>    eg., water to methanol, so that you can get the free energy
>    difference of going from one solvent to the other?
> 
>    Thanks a lot,
> 
>                              Ricardo Longo
>                              [email-masked]
>                              DQF-UFPE - Brazil
> 
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