Molecular Modeling & Simulations

Title Sort descending		Summary
EMSL Arrows		EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email.
KinBot		KinBot 2.0 is a complex workflow software written in Python that carries out many of the tasks that enables the automatic calculation of pressure- and temperature-dependent rate coefficients for multiwell systems.
MCCCS-MN		MCCCS-MN is a free, open-source Monte Carlo software tailored for simulations of phase and adsorption equilibria in the Gibbs ensemble using the TraPPE force field.
NWChem		NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
pySIMM		an open-source object-oriented Python package for molecular simulations
pySpawn		quantum nonadiabatic molecular dynamics simulations
Quantum ESPRESSO (QE)		QE is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale.
RASPA		RASPA is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials.
Reaction Mechanism Generator (RMG)		Reaction Mechanism Generator (RMG) is an automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react.
Sella		Sella is a Python 3.5+ software package which can be used to rapidly and reliably refine first order saddle points on molecular potential energy surfaces for the purpose of rate constant calculation in conventional transition state theory.