tmpchem / computational_chemistry
Files used in TMP Chem videos on computational chemistry
☆226Updated 5 years ago
Alternatives and similar repositories for computational_chemistry:
Users that are interested in computational_chemistry are comparing it to the libraries listed below
- molSimplify code☆183Updated this week
- Combining Psi4 and Numpy for education and development.☆360Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆335Updated this week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆227Updated this week
- Semiempirical Extended Tight-Binding Program Package☆634Updated this week
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆424Updated 3 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆285Updated this week
- the simple alchemistry library☆210Updated 3 months ago
- Molecular Orbital PACkage☆142Updated 3 weeks ago
- Collective variables library for molecular simulation and analysis programs☆218Updated this week
- Conversion tool for molecular simulations☆194Updated 9 months ago
- ANI-1 neural net potential with python interface (ASE)☆221Updated last year
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆265Updated last month
- A curated list of awesome Molecular Dynamics libraries, tools and software.☆113Updated 3 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆248Updated last week
- Tool to build force field input files for molecular simulation☆166Updated last month
- Packmol - Initial configurations for molecular dynamics simulations☆253Updated this week
- automated reaction profile generation☆177Updated last month
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆140Updated this week
- i-PI: a universal force engine☆251Updated last week
- Tinker: Software Tools for Molecular Design☆138Updated 3 weeks ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆255Updated 4 months ago
- Molecular structure optimizer☆115Updated 2 years ago
- A repository for quantum chemistry basis sets☆167Updated last month
- Parsers and algorithms for computational chemistry logfiles☆355Updated this week
- Visual Interactive Analysis of Molecular Dynamics☆284Updated this week
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆280Updated last week
- A Python package for manipulating atomistic data of software in computational science☆208Updated last week
- n2p2 - A Neural Network Potential Package☆235Updated 2 weeks ago
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆164Updated 2 months ago