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atom

Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems

bks-silica

Simulations of BKS silica in LAMMPS

cel48-charmm

cnt-martini

Generates Martini models for open carbon nanotubes to use with Gromacs.

junzhou.github.io

lammps_education_gcmc_win

lammps_education_reaxff_win

lammps_examples

Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models

lammpscn

machinelearning

Basic Machine Learning and Deep Learning

martini-forcefields

Collection of interaction and molecule parameters for the Martini3 force-field

mirheo

Computational Microfluidics

nanoparticle_optimization

NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching

octp

On-the-fly calculation of Transport Properties

poreblazer

PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from the CSD MOF.

raspa2

Classical molecular simulation code

simple_lammps_tutorial

A simple tutorial for simulating polymers in LAMMPS.

sportran

A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermocepstrum"]

stripednp_top_2019

Supplementary information regarding NP topologies in GROMACS

surfactant-model

swarm-cg

Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

tools_for_md_analysis

This repository contains a selection of handy tools for MDAnalysis.

workshophackathon2018

Materials, issues and things for the 2018 Workshop and Hackathon