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pnas-2018-polymorphism

Input files to reproduce the paper "Predicting polymorphism in molecular crystals using orientational entropy" by Piaggi and Parrinello

pore_analyzer

A collection of algorithms for analyzing nanoporous materials.

processmodels_bundle

A suite of process models implemented in both Aspen Custom Modeler and gPROMS Model Builder, as well as models implemented within Aspen Plus and Aspen Plus Dynamics.

pvttool

A Matlab toolbox for the PVT calculation using the cubic equations of state (EOS)

raspa2

Classical molecular simulation code

reduced-hmof-database

55,163 unique hypothetical MOFs with genetic information (i.e. building block information) attached to them

satsolve_dmc

A heuristic solver for maxsat problems using a diffusion Monte Carlo simulation of adiabatic optimization.

sgoop

Spectral Gap Optimization of Parameters

simulating-langevin-dynamics

softx-d-15-00003

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. To cite this software publication: http://www.sciencedirect.com/science/article/pii/S2352711015000059

spack

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.

towhee

Towhee is a web framework with support for pre-rendering and TDD

toy-md

Python code for learning Molecular Dynamics simulations

waterstructuring

clathrate gas hydrate ice

website

The train engine powering the Coding Train website