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

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  • Stars
    star
    32
  • Global Org. Rank 96,899 (Top 31 %)
  • Registered about 6 years ago
  • Most used languages
    Python
         83.3 %
    Shell
         16.7 %
  • Location πŸ‡¦πŸ‡Ί Australia
  • Country Total Rank 7,881
  • Country Ranking
    Python
         1,205
    Shell
         1,900

Top repositories

1

umbrella_integration

Python implementation of the umbrella integration method for potential of mean force (PMF) calculations
Python
15
star
2

PyThinFilm

Python
7
star
3

chemical_equivalence

Predicting chemical equivalence of atoms in molecules using graph automorphisms (nauty) and chemical symmetry constraints.
Python
4
star
4

trapz_errors

Error analysis for the trapezoidal integration method.
Python
2
star
5

amber_wiener_example

Example job submission script and inputs for an Amber simulation on the Wiener cluster at the University of Queensland
Shell
1
star
6

atb_docs

Documentation for ATB
1
star
7

csc-tools

Python
1
star