From: PQCHEN (namd_at_eyou.com)
Date: Sat Nov 15 2003 - 05:43:48 CST
Dear,
>In case you didn't know, there is a tutorial for alchemeical FEP available at
>http://www.ks.uiuc.edu/Research/namd/tutorial/AlchemicalFEP.pdf
>
>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
namd_at_eyou.com
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