[gmx-developers] Accelerated MD
gleb.solomentsev at ucd.ie
Tue Oct 27 12:13:20 CET 2009
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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