[gmx-developers] Generalized Simulated Annealing

[André Assunção S. T. Ribeiro]

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:

git://github.com/aastr/GROMACS.git


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.

cheers
Andre.