pyANCA

Anharmonic Conformational Analysis

pyANCA is a python library to measure anharmonicity in Molecular Dynamics simulation data. The idea is to use higher order motion signatures in the simulation data for organizing the conformational landscape into putative conformational substates.

To get started via pip run

pip install pyanca

OR

git clone https://github.com/ChakraLabPitt/pyanca

Then go into pyanca folder and run

python setup.py install

New users refer

• Motivation
• Installation
• About
• Examples
  • Double Well
  • Triple Well
  • BPTI

Analysis tools for Molecular Dynamics simulations

• Data Extraction
• Alignment
• Resolving Spatial and Temporal correlations
  • Modules