SOFTWARE

Some software related to the algorithms that I have contributed to. More available at our GitHub page

1. Spectral gap optimization of order parameters for enhanced sampling (SGOOP) GitHub. Includes a handy tutorial!

2. Reweighting algorithm of Tiwary and Parrinello, J. Phys. Chem. B 2015 is now implemented in PLUMED2

3. SISYPHUS - mixed Monte Carlo-Molecular Dynamics approach for accelerated timescales

An implementation along with illustrative examples can be found HERE

4. Assessing the reliability of dynamics reconstructed from metadynamics

HERE is a MATLAB implementation created by M. Salvalaglio.

5. MCSQS (maintained by Axel van de Walle, a part of the package ATAT)