Simulation files for PLUMED Masterclass-22-11 on how to run variationally enhanced sampling simulations with PLUMED.
The slides from the lecture on July 4, 2022 can be found here.
The video from the lecture on July 4, 2022 can be found here
The tutorial can be found here.
The video from the solutions on July 11, 2022 can be found here.
The jupyter notebook used during the solutions on July 11, 2022 can be found here
The Solutions folder includes the runs analyzed during the the solutions on July 11, 2022.
For this tutorial you will need versions of PLUMED (with the VES module enabled) and GROMACS that are compiled using the MPI library. All the exercises were tested with PLUMED version 2.8.0 and GROMACS 2020.6. In order to obtain the these versions, please follow the instructions at this link.