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.
A tool for removing atoms in IMD config files, just like a cookie cutter in higher dimensions
A development version of GROMACS with extra feature branches by Molecular Biomechanics (MBM) group at HITS.
Supporting information for "Charge compensation during amyloid formation of alpha-synuclein"
Simulation of multi-molecular emission spectra dominated by intermolecular vibrations
Vina MPI is a MPI ready version of the docking software Autodock Vina.
Welcome to the Lab! Let's Advance the chemical sciences with molecular simulations. 🧪
Molecular modelling of NH4F nanoclusters
Python package for commonly used molecular simulation functions.
Scripts related to the Large-scale Atomic Molecular Massively Parallel Simulator
Lattice-Switching Monte Carlo Code for the mW water model
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.
Analysis postprocessing utilities for my molecular dynamics simulations of LiTFSI-Ether mixtures
This workflow for molecular dynamics simulation of proteins
PaCS-MD (Parallel cascade selection molecular dynamics)
Utilities for manipulation/translation of input/output formats of quantum-mechanics based electronic structure codes
Projects of the numerical part of the course Computational Techniques for Molecular Modeling. Simulations on molecular modelling and molecular dynamics.
A local stress calculation library for molecular dynamics simulations written in C++11
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