M

molecular dynamics

A python tool box for GPUMD simulations

The GROMACS molecular simulation toolkit.

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.

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

Dynamical structure factors and correlation functions from molecular dynamics trajectories

An unsupervised learning program for analyzing molecular dynamics data

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

mdinterface: A Python package to build interface systems for Molecular Dynamics simulations

High-order force constants for the masses

Sea Urchin is an algorithm that combines dimensionality reduction (UMAP), unsupervised hierarchical clustering (HDBSCAN) and structural alignment (FASTOVERLAP) to quantitatively characterize prevalent coordination environments of chemical species within MD data.

A computational physics coursework repository of:

Non-linear ODE solvers, Lattice Boltzmann Method (LBM), Direct Simulation Monte Carlo (DSMC), Molecular Dynamics (MD)

Implement molecular dynamics to investigate the formation of Lennard-Jones clusters.

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.

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.