Restrained ensemble molecular dynamics method implementation for small angle scattering data.

Molecular Dynamics Trajectory Analysis Tools

Molecular dynamics simulator implemented with the verlet algorirthm.

A development version of GROMACS with extra feature branches by Molecular Biomechanics (MBM) group at HITS.

Code to generate randomised initial periodic molecular structure with 2 molecule types for MD simulations

This Repo will contain Assignments and Project for course Molecular dynamics and simulations.

SIMTization and SIMDization of neighbor list construction for molecular dynamics simulations

This fork of MDACP is designed to support (1) the force calculation with GPU and MIC (2) pairlist construction using SIMD instructions.

This is a simple MD engine that runs for any potential energy functional.

an objective approach to molecular dynamics (Argon Gas simulation)

Exercise for a small C/C++ module at ESPCI Paris.

ProtoMol is an object-oriented, component based, framework for molecular dynamics (MD) simulations

Loop extrusion module with LAMMPS

A local stress calculation library for molecular dynamics simulations written in C++11

Simulations I have created and interesting interpolations of data I have done. Projects include: Simple gaussian decomposition which I did to absorbance spectra from my physical chemistry course as an addition to the normal course work; a simple molecular dynamics simulation; and possibly coming soon a molecular simulation/ coupled cluster method.

Features Based Conformational Clustering of MD trajectories. See details at:

A tool for the scattering form factors calculation from molecular dynamics trajectories of lipid bilayers.

MODE-TASK plugin for PyMOL