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.
Welcome to the Lab! Let's Advance the chemical sciences with molecular simulations. 🧪
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.
Molecular modelling of NH4F nanoclusters
Python package for commonly used molecular simulation functions.
Analysis postprocessing utilities for my molecular dynamics simulations of LiTFSI-Ether mixtures
Scripts related to the Large-scale Atomic Molecular Massively Parallel Simulator
This workflow for molecular dynamics simulation of proteins
PaCS-MD (Parallel cascade selection molecular dynamics)
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.
A local stress calculation library for molecular dynamics simulations written in C++11
Explores various parallelization algorithms for speeding up molecular dynamics simulations
Repository for my bachelor thesis and consecutive research on the soliton automata model
A simplified implementation of Effective Fragment Potential (EFP) is provided, considering only the electrostatic and induction terms. Significant mathematical assistance was obtained from https://github.com/ilyak/libefp.
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