Open MPI main development repository

dpt systems study and enhancement

Installable VMD as a python module

PySCF with auto-differentiation

fastPM - A N-body Particle Mesh solver that scales

A lightweight ab initio molecular dynamics simulation program

Classical molecular dynamics proxy application.

Particle Mesh in Python

Bottom-up Open-source Coarse-graining Software

A software package to identify and locate knots in polymers

A performance-oriented prototyping harness for state of the art Molecular Dynamics algorithms

Simple microcanonical Molecular Dynamics simulation of a Lennard-Jones fluid in a periodic boundary

A polymer constraint (slip-link) simulation.

C codes which change the stereochemistry of poly(lactic acid) monomers.

Fit sticky-reptation model to experimental linear viscoelasticity data