[gmx-developers] Generalized Simulated Annealing

André Assunção S. T. Ribeiro aastr at iq.ufrj.br
Sat Mar 13 20:37:33 CET 2010

Dear Developers,

I have implemented the algorithm Generalized Simulated Annealing  (Mundim & Tsallis IJQC 1996, 58, 373-381) on GROMACS. It can make random moves on bond lengths, bond angles and dihedrals. These are specified in the topology. I have been testing it by doing conformational searches of small organic molecules, and the results seem fine. 

As usual, the code can be found at:


If anyone wants further info, please contact me.

On the above repository one can also find a small routine for doing a systematic conformational search which I am using to compare the results with the GSA optimizer.


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