MM code for QM people
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Updated
Sep 20, 2017 - C++
MM code for QM people
C++ implementation of metadynamics simulation on a potential energy surface
This helper tool of TUNNEX is an interface to Gaussian09/16 to facilitate the projected frequency computation from IRC forward and reverse output files.
implementation of MD for TIP3P water simulation
C++ Computational Chemistry software designed mainly as a learning tool.
implementation of MD for TIP3P water simulation (faster)
Macroscopic Electrostatics with Atomic Detail
A framework for rapidly mining structural information from the Protein Data Bank
Analysis tools for MD simulation
Analyze classical electric fields within chemical structures
A fast, OpenMP parallelised C++ package that calculates the radial distribution of various local order parameters for water droplets from MD trajectories.
Fast and easy fingerprints computation of atomic and molecular systems for machine learning studies.
A command line tool for fixing problematic chemical elements in PDBQT files.
A command line offline database for GPCR numbering.
An extended variant of idock which was originally developed by @HongjianLi.
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.
Hartree fock method implementation
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