fast

A python package for performing adaptive sampling schemes using molecular dynamics simulations.

FAST_comparison.mp4

Reference

If you use fast for your research, please cite us: FAST Conformational Searches by Balancing Exploration/Exploitation Trade-Offs. DOI: 10.1021/acs.jctc.5b00737

Dependencies

-python >= 3.7

-enspara -> which requires (MDTraj=1.8, numpy=1.14, cython, mpi4py)

Documentation

The latest documentation can be found here.