Analyze Adaptive Sampling Workflow Results
This package contains routines to co-process different simulation workflows. Say you have a long, single trajectory from a biomolecular MD simulation and a (separate) set of trajectories from an adaptive sampling workflow run on the same MD system, then you can use this package to configure and run analyses that examine and compare all the data.
- Clone this repo https://github.com/jrossyra/aswanalysis
- Load conda environment or virtualenvironment container
- Run
setup.py
- Create Data (outside this package)
- Dataset Configuration
- Optional: modified version of
analyze.py - Run
analyze.pyfor dataset