OpenMMSLICER¶
About¶
OpenMMSLICER (Sequential LIgand Conformational ExploreR) is a Python library which uses OpenMM to perform sequential Monte Carlo (SMC) simulations which enhance the sampling of specific degrees of freedom using an alchemical approach.
Installation¶
This package requires OpenMM and OpenMMTools. Afterwards, it can be installed from pip:
pip install openmmslicer