A collection of shell + python scripts for running enhanced sampling simulations. No installation needed. Interoperable with any dynamics package. Simple code that is readable and free.
Currently available modules:
- Temperature replica exchange MD (REMD)
- Modeling employing limited data (MELD)
Planned modules:
- Weighted ensemble (WE)
Dependencies:
- MELD requires ProDy and numba, both installable through conda-forge.