A suite of tools to help with molecular simulations/analysis
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Updated
Mar 25, 2021 - C++
A suite of tools to help with molecular simulations/analysis
A validation of A Rehman paper of molecular dynamics.
Vina MPI is a MPI ready version of the docking software Autodock Vina.
A development version of GROMACS with extra feature branches by Molecular Biomechanics (MBM) group at HITS.
MoleKing_util is a Python module written in C++ with pybind11. This module contains several useful classes for those who program python scripts aimed at theoretical chemistry.
Explores various parallelization algorithms for speeding up molecular dynamics simulations
Simple Simulation Engine computational chemistry
A local stress calculation library for molecular dynamics simulations written in C++11
A simple cluster analysis script for atomic systems
implementation of MD for TIP3P water simulation (faster)
This Repo will contain Assignments and Project for course Molecular dynamics and simulations.
A C++ program that displays the Born-Haber cycle of an ionic compound, complete with all enthalpy and energy values
implementation of MD for TIP3P water simulation
Analysis tools for MD simulation
MPMC++ | This is the MPMC (github.com/mpmccode/mpmc) molecular simulator rewritten in C++ in order to add the ability to integrate Feynman Path Integrals and "multi-system" stat mech ensembles (e.g. Gibbs).
Permutationally invariant networks for enhanced sampling (PINES)
OpenMM plugin to define forces with a TensorRT graph
A Unity program to identify the VSPER shape of a molecular compound. Custom C++ backend library to identify the shapes of the molecules and a Unity C# frontend
C++ Library for Electrostatics
CHAP is a tool for the functional annotation of ion channel structures:
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