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

Trigo Mourino, Pablo pamo at nmr.mpibpc.mpg.de
Mon Jan 23 11:21:50 CET 2012

Hi all, I want to modify the mdrun process in such a way we can add and extra
Potential Energy term and their gradient in a orientational-dependent way.
So, I think I need to make a group of atoms for define a plane (new
molecule-fixed frame of reference) which normal orientation is going to be
linked to the Energy difference during the simulation. 
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).

Looking at similar questions in the list I think we need to modify  some
kernel files and add new loops to take into account these extra potential in
the derivation of forces. Can you direct me to the specific files and general
loops we need to modify?

Thanks in advance

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