Explore @ATB-UQ Open Source projects

Automated Topology Builder (ATB) (@ATB-UQ)

ATB-UQ

Stars
32
Global Org. Rank 97,088 (Top 31 %)
Registered about 6 years ago
Most used languages

Python
83.3 %

Shell
16.7 %
Location 🇦🇺 Australia
Country Total Rank 7,881
Country Ranking

Python
1,207

Shell
2,730

umbrella_integration

Python implementation of the umbrella integration method for potential of mean force (PMF) calculations

PyThinFilm

chemical_equivalence

Predicting chemical equivalence of atoms in molecules using graph automorphisms (nauty) and chemical symmetry constraints.

trapz_errors

Error analysis for the trapezoidal integration method.

amber_wiener_example

Example job submission script and inputs for an Amber simulation on the Wiener cluster at the University of Queensland

atb_docs

Documentation for ATB

csc-tools