Hugo MacDermott-Opeskin's repositories
mda-benchbot
Benchmarking bot for MDAnalysis
MDA-core-playground
Playground for developing Cythonized core datastructures for MDAnalysis
TmEnc_Flux
MD trajectories and analysis scripts for a forthcoming paper.
PBC_N_OF_BONDS
Periodic boundary respecting N_OF_BONDS collective variable for use with the AMBER NFE free energy code
trapezoidal.rs
Fun little toy program to integrate functions using trapezoidal rule in rust
Carbamide_uncouplers
Supplementary data
cmake-modules
Additional CMake functionality. Most of the modules are from Ryan Pavlik (https://github.com/rpavlik/cmake-modules)
epithelial_membrane
Supplementary data files for "A Computational Model Replicating the Lipid Composition of a Human Epithelial Plasma Membrane "
Fatty-Acid-Aryl-Urea-QC-data
SI for fatty acid aryl urea paper
git-novice
Version Control with Git
IQmol
IQmol is an open source molecular editor and visualization package
nci-xarray-course
Course for learning xarray
plumed2
Development version of plumed 2
PsaA_metal_ion_FF_comparison
Supplementary data for paper on PsaA force-field comparison.
PsaBC_dynamics
Investigating the dynamics of the PsaBC ABC importer
python-novice-gapminder
Plotting and Programming in Python
Rh_NHCs_NMR
Calculating chemical shifts of Rhodium containing analogues of N-heterocyclic carbenes
sql-ecology-lesson
Data Management with SQL for Ecologists
StoR_accuracy_comparison
Basic program to investigate accuracy of fractional to real space conversion code from MDAnalysis
sushi
Computer set-ups, shell environments, installation notes, etc.
UserGuide
User Guide for MDAnalysis (GSoD Project)