[gmx-users] vdW and Coulombic forces

[David van der Spoel]

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.
http://www.icm.uu.se