[gmx-users] add external force

Mark Abraham mark.abraham at anu.edu.au
Tue Jun 8 11:18:38 CEST 2010

----- Original Message -----
From: Ting Zhou <coomteng at gmail.com>
Date: Tuesday, June 8, 2010 19:13
Subject: [gmx-users] add external force
To: gmx-users at gromacs.org

> Hi,
> I would like to add an external force f(x) on some atoms during 
> the simulation, where x is the Cartesian coordinates of these atoms.
> Each component of the force can only be calculated with the 
> whole set of coordinates, i.e., (f1, f2, ..., fn) = f(x1, x2, 
> ..., xn)

If you potentially need to know every coordinate to calculate each force, then you will have to either run in serial, or emulate the behaviour in write_trxframe to gather the coordinates and scatter the forces at useful time.


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