From:	Zhou Feng <feng { *at * } lisboa.ks.uiuc.edu>
Date:	Mon, 24 Oct 94 21:19:26 -0500
Subject:	particel insertion method

Hi:

        I am doing a simple  calculation on the solvation energy of lipid head
groups in the
membrane--protein system,   and would be interested if some one could tell me
where to find some
basic references for the particle insertion method for free energy calculation.
The method that I
am using for the free energy (mostly due to electrostatic interactions ) is the
following:    perform a
simulation  1  for the system with charge set A,   and perform another simulation
2 with charge set
B.   Then,  calculate the energy difference of changing the charges from  A to B
using trajectories
from simulation 1  to obtain  e1 (A->B),   and similarly calculate the energy
difference using
trajectory 2  e2(A->B).   Finally,  calculate the free energy from the average of
these two.    I
wonder whether anybody has used this kind of method before and whether this is a
reasonably
accurate method to use for solvation energy calculations.


          I will collect the information I get and post a summary.   Thanks.


Feng


Similar Messages
02/23/1999:  SUMMARY: colour of molecules in the solid state (fwd)
12/16/1994:  Spin contamination & AM1 "ROHF" versus UHF
11/27/1996:  RE: CCL:pKa calculation
10/06/1995:  Absolute binding free energy
08/01/1995:  Spin contamination, effect on energy and structure.
04/16/1997:  Re: CCL:Chem Topic: Spin Contamination
12/11/1995:  Summary: Koopmans' Theorem and Neglect of Bond in CAChe MOPAC Input
03/07/1997:  Chem Topic: Excited States
06/10/1993:  Solvation Models -- Time and Quality
04/08/1997:  Chem Topic: Spin Contamination


Raw Message Text