[gmx-users] vdW and Coulombic forces

David van der Spoel spoel at xray.bmc.uu.se
Mon Jul 24 17:47:02 CEST 2017

On 24/07/17 16:25, diana p wrote:
> Dear gmx users,
> I calculated the total force exerted on the particle in the simulated
> system using g_traj command.  I want to decompose the total force into
> various contributions including vdW and Coulombic. Can anyone suggest a
> method?
> I would be more than pleased if someone could guid me.
> Thank You in advance
In theory you can modify the topology to turn off the Coulomb or 
Vanderwaals parameters but the contributions will not give you any 
meaningful physical result.

David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.

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