Adaptive PELEΒΆ

AdaptivePELE (https://github.com/AdaptivePELE/AdaptivePELE) is a Python package, developed at the Electronic and Atomic Protein Modelling group of the Barcelona Supercomputing Center, aimed at enhancing the sampling of molecular simulations. This package uses PELE for the simulations, so you have to install both AdaptivePELE and PELE to be able to run an adaptive simulation.

You can check the documentation on how to install and configure AdaptivePELE at https://adaptivepele.github.io/AdaptivePELE/

Paper: https://www.nature.com/articles/s41598-017-08445-5