[gmx-users] free energy decomposition
gmx3 at hotmail.com
Tue Feb 3 09:37:05 CET 2009
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.
> Date: Tue, 3 Feb 2009 16:16:55 +0800
> From: friendli2000 at gmail.com
> To: gmx-users at gromacs.org
> Subject: [gmx-users] free energy decomposition
> Dear all,
> Does Gmx provide the functions to decompose the free energy calculated
> using TI into various components, such as electrostatic, VDW, covalent
> or contribution from each residue?
> If it has, where can I find the procedures to do it?
> thanks a lot
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