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aenet

Atomic interaction potentials based on artificial neural networks

basic_simulation_training

A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some training itself and linking out to other helpful information elsewhere. The intent is that this provide information on the prerequisites which will be required for understanding/following many of the other "best practices" documents being prepared.

bokeh-scaling-demo

btw-ff

A forcefield to describe the structures and properties of metal-organic frameworks

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

calc-vacf-from-lammps

Calculates the velocity autocorrelation function from a LAMMPS dump file

data-incubator-real-estate-data

diffusion-flexible

dotfiles

fix_hmc

A new LAMMPS fix style designed for Hybrid Monte Carlo simulations

forscientificreproducibility

Codes to reproduce scientific results in my papers

gibbs-ensemble-c

instantrunoff

lammps

Public development project of the LAMMPS MD software package

networkx

Network Analysis in Python

preos

Peng-Robinson Equation of State

prophet

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches

pyinstaller

Freeze (package) Python programs into stand-alone executables

raspa2

A general purpose classical simulation package.

topotools

VMD plugin for manipulating topology information