arm61

pylj

Teaching Utility for Classical Atomistic Simulation.

uravu

A straightforward Bayesian data fitting library

thesis

ESI for "Coarse-grained modelling for soft matter scattering"

falass

Neutron and X-ray Reflectometry from Computer Simulation

lipids_at_airdes

ESI for "Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers"

trad_ml_methods

fitoog

molecular SAS fitting with MPI

Jeff.jl

Reflectometry analysis in Julia

model_select

ESI for "A general approach to maximise information density in neutron reflectometry analysis"

arm61

arm61.github.io

book_club

scripts and notes for book club

daas_toby

fasem

intro_python_chemists

isistrainingcourse_mar2018

kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.

linearization-issues

ESI for "Is there still a place for linearization in the chemistry curriculum?"

msd-errors

ESI for "Accurate estimation of diffusion coefficients and their uncertainties from computer simulation"

refl_maths

A short tutorial on the mathematics of reflectometry analysis

reporting_sampling

ESI for "Advice on describing Bayesian analysis of neutron and X-ray reflectometry"

resume

my CV along with tex input

rr_bath_hackerwithin

Reproducible research papers talk material at the Bath Uni Hackerwithin

scicat-workshop

Material to run a scicat workshop for users of all backgrounds

sim_and_scat_paper

ESI for "An introduction to classical molecular dynamics simulation for experimental scattering users"

sim_vs_trad

ESI for "Assessing molecular simulation for the analysis of lipid monolayer reflectometry"

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

syw-demo

vigilant-bassoon