[gmx-developers] Accelerated MD

Gleb Solomentsev gleb.solomentsev at ucd.ie
Tue Oct 27 12:13:20 CET 2009

Hello Developers,

I am looking into implementing the Hamelberg Accelerated Molecular 
Dynamics (J. Chem. Phys. *120*, 11919 (2004)) algorithm intro the latest 
distribution of gromacs. Basically the algorithm modifies the potential 
function, if the system energy is bellow a certain value. A boost energy 
is applied to help the system escape energy wells when bellow an energy 
threshold. When the system is above the threshold, the energies are 
evaluated according to the original potential.

I am not sure about the best way to structure the modification so 
looking for suggestions. I have been fishing around the development 
list, but not really seeing what I have in mind. Basically, I am trying 
to find where the potential is evaluated for an interaction pair?

Thanks for the help,

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