[gmx-developers] Adding extra Potential Term and Force calculation in simulation

Trigo Mourino, Pablo pamo at nmr.mpibpc.mpg.de
Mon Jan 23 13:14:51 CET 2012

On Jan 23, 2012, at 1:00 PM, Mark Abraham wrote:
>> Also I want to add to the Force term a way to calculate an extra force
>> parameter which one atom is exerting under their neighbors (as a derivative
>> regarding the new molecule-fixed frame of reference absolute orientation).
> I have no idea what you mean here.
	The idea is, the energy of a different orientations for one group of atoms is generating a force under the neighbor atoms in the molecule and we want to introduce that force in the simulation. As far as I know is maybe something similar to the implementation of pull code in umbrella sampling but with the difference that the pull should be energy-driven and no restrained along a vector as in: 
Pull to the position of the reference group plus pull_init + time*pull_rate*pull_vec.

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