Contributions to CHARMM

During my PhD thesis I implemented the SA-MC and PINS algorithms into CHARMM, they are included by default in public releases, documentation can be accessed through the following links :

SA-MC within the MC module (starting from c39b1)

PINS within the ENSEMBLE module (starting from c42b1)

Although CHARMM is not open source, it is possible to obtain a free of charge version for acedemic users here