Sent: Wed, October 13, 2010 1:42:41 PM
Subject: Re: [gmx-users] free energy decomposition
On 10/13/10 8:30 PM, Chris Neale wrote:
> Sanku,
>
> This is not possible using g_energy or any other gromacs tool that I am aware
>of.
> You must calculate the temperature derivative of
Chris,
I am aware of that paper by Pettit and Rossky where the suggested method is to
get the entropy first by taking temperature derivative and substract that from
PMF to get the enthalpy contribution .
BUT, also if you look at the recent paper by Berk Hess , J.Phys.chem B ,
2010;114:11093
On 10/13/10 8:30 PM, Chris Neale wrote:
Sanku,
This is not possible using g_energy or any other gromacs tool that I am aware
of.
You must calculate the temperature derivative of the free energy.
See, for example, equation 16 in Pettitt BM, Rossky PJ. J Chem Phys.
1986;84:5836
Recent versions
Hi,
Currently you can only get a decomposition every nstlog steps in the log file
with the mdrun option -seppot.
However, only the sum of VdW and Coulomb will be reported.
Berk
> Date: Tue, 3 Feb 2009 16:16:55 +0800
> From: friendli2...@gmail.com
> To: gmx-users@gromacs.org
> Subject: [gmx-user
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