On 06/08/2010 11:18 AM, Mark Abraham wrote:
----- Original Message -----
From: Ting Zhou <[email protected]>
Date: Tuesday, June 8, 2010 19:13
Subject: [gmx-users] add external force
To: [email protected]
> 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
Are you talking about modifying the source? Is there a lagged script
interface to calculate forces?
Best,
Ting
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