[gmx-users] add external force
coomteng at gmail.com
Tue Jun 8 11:26:44 CEST 2010
On 06/08/2010 11:18 AM, Mark Abraham wrote:
> ----- 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.
Are you talking about modifying the source? Is there a lagged script
interface to calculate forces?
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