Pinned Repositories
APP-RCM-CNS-Files
Inputs and results for CNS water refinement of the APP-RCM protein
ATB3.0_validation_data
Supplementary data for "The Automated Topology Builder Version 3.0 (ATB3.0): Prediction of Solvation Free Enthalpies in Water and Hexane."
atb_docs
Documentation for ATB
chemical_equivalence
Predicting chemical equivalence of atoms in molecules using graph automorphisms (nauty) and chemical symmetry constraints.
CYANA-Examples
Example use of ATB CYANA library files.
CYSX
fixnom
Standardise the atoms names of amino acids
PyThinFilm
trapz_errors
Error analysis for the trapezoidal integration method.
umbrella_integration
Python implementation of the umbrella integration method for potential of mean force (PMF) calculations
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