A development version of GROMACS with extra feature branches by Molecular Biomechanics (MBM) group at HITS.
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Updated
Nov 8, 2021 - C++
Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system.
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 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.
Exercise for a small C/C++ module at ESPCI Paris.
ProtoMol is an object-oriented, component based, framework for molecular dynamics (MD) simulations
A local stress calculation library for molecular dynamics simulations written in C++11
Molecular dynamics simulator implemented with the verlet algorirthm.
Restrained ensemble molecular dynamics method implementation for small angle scattering data.
A tool for the scattering form factors calculation from molecular dynamics trajectories of lipid bilayers.
This Repo will contain Assignments and Project for course Molecular dynamics and simulations.
SIMTization and SIMDization of neighbor list construction for molecular dynamics simulations
A simple Lennard-Jones molecular dynamics software (simplification of SimpleMD)
an objective approach to molecular dynamics (Argon Gas simulation)
Data Analysis of MD Simulation
A fast, OpenMP parallelised C++ package that calculates the radial distribution of various local order parameters for water droplets from MD trajectories.
Features Based Conformational Clustering of MD trajectories. See details at:
MODE-TASK plugin for PyMOL