molecular dynamics

The GROMACS molecular simulation toolkit.

A modification of GROMACS that implements the "chain coordinate", a reaction coordinate for pore formation in membranes and stalk formation between membranes

The project provides Python tool-chain and shell scripts for molecular simulation workflows: preparation, running and analysing molecular dynamics (MD) simulations of bio- and organic soft condensed matter.

A python tool box for GPUMD simulations

Analyse molecular dynamics simulations of interfacial and confined systems.

Dynamical structure factors and correlation functions from molecular dynamics trajectories

VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.

High-order force constants for the masses

An unsupervised learning program for analyzing molecular dynamics data

Manybody DPD (https://journals.aps.org/pre/pdf/10.1103/PhysRevE.68.066702) with two evaporation protocols. The code is accelerated if running on a Nvidia GPU.

Python scripting for molecular dynamics simulation using GROMACS

Computational exercise for the Polymer Theory course @ University of Vienna

SC-MD: A Shift/Collapse (SC) Hybrid MPI/OpenMP/GPU/MIC Molecular Dynamics Code for Many-Body Potentials

SC-MD is a fast and highly scalable molecular dynamics (MD) simulator specialized for many-body potential on large-scale computing platforms.

provide some trajecctory analysis code for gromacs-202*

Webpage of workshop http://baltichpc.gitlab.io/

High-performance Matrix calculation code for ECPM molecular dynamic simulation

Compute the pair correlation of a configuration of particles using OpenCL on a GPU.

COSIRMA (COmputer Simulator for IRradiation of MAterials)

Graphical User Interface for simulating ion irradiation of materials with molecular dynamics using PARCAS. The project is being developed at the University of Helsinki.

Simple real time molecular dynamics system in rust with opengl