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