Re: How to do FEP simulations to calculate the absolute free energy of solvation?

From: PQCHEN (
Date: Sat Nov 15 2003 - 05:43:48 CST

>In case you didn't know, there is a tutorial for alchemeical FEP available at
>Anyway, the setup may be a little complex in the beginning. What do you want
>to compute exactly ? I'm not sure I understand what you mean by "absolute
>free energy of a molecule". If you mean the free energy of creation of the
>molecule in vacuum, it is likely to be force-field dependent and not to have
>much physical meaning.

I am sorry about I have made a mistake. I mean abouste hydration of a molecule, which mean transfer a molecule from
vacuum to aqueous solutions.

Can you give me some example files about it?

Sincerely yours
PeiQuan Chen
PeiQuan Chen Department of Chemistry, Nankai University
WeiJin Road 94, TianJin, 300071, P.R.China
phone: (86)2223506728 Mobile Phone: (+86)13920675030

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:08 CST