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acsc_promotion

Promotional materials for the Australasian Computational and Simulation Commons

amber_wiener_example

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

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_api_public

Public Python API client for the ATB API.

atb_docs

Documentation for ATB

atb_outputs

Automated Topology Builder (ATB) molecule data object and output modules (PDB, YML, PICKLE, LGF, GRAPH)

atb_repository

A web-based repository for molecular simulation trajectories based on CKAN

blind_rmsd

A new structural distance metric that is completely independent of the arbitrary representation of a molecule in a given molecular format.

chem_graph_tool

Wrapper around graph_tool for interacting with molecular graphs.

chemical_equivalence

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

chemistry_helpers

Various chemistry related helpers.

csc-tools

cyana-examples

Example use of ATB CYANA library files.

cysx

dihedral_fragments

Generalised description of torsion (dihedral) fragments in a molecule.

discourse-custom-embed

Customise the embed view for Discourse

fixnom

Standardise the atoms names of amino acids

fourier_series_fit

Python module for fitting periodic, scalar, 1-D functions with a sum of trigonometric functions (Fourier series)

fragment_capping

Combinatorial, graph-based fragment capping algorithm.

gromos2amber

A command line tool for converting GROMOS simulation inputs to AMBER formats

gromos2amber_tests

Tests for the gromos2amber topology conversion tool

hpc_scripts

Templates for Running Simulations on HPC Systems

ks_convergence_analysis

Analysis of time series average convergence using the two sample Kolmogorov–Smirnov statistic.

md-docker

Experimental Docker Image for MD Tutorials

md-group-resources

Information and documentation for the Molecular Dynamics group at UQ.

oframp

OFraMP - The tool for Online Fragment-based Molecule Parameterisation

pmx-pytf

pmx (https://github.com/dseeliger/pmx) with modifications required by PyThinFilm

pythinfilm

structure_converter