mcocdawc / chemcoordLinks
A python module for manipulating cartesian and internal coordinates.
☆85Updated last month
Alternatives and similar repositories for chemcoord
Users that are interested in chemcoord are comparing it to the libraries listed below
Sorting:
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 2 months ago
- Molecular structure optimizer☆125Updated 2 years ago
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- Python Library for Automating Molecular Simulations☆84Updated this week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆79Updated this week
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- ☆86Updated last year
- Physical validation of molecular simulations☆56Updated last month
- ☆60Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Dihedral scanner with wavefront propagation☆34Updated 3 months ago
- Systematic force field optimization.☆151Updated 8 months ago
- Flexible storage of chemical topology for molecular simulation☆63Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated 2 weeks ago
- A package for atom-typing as well as applying and disseminating forcefields☆133Updated last week
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 10 months ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 3 years ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- OpenMM plugin to define forces with neural networks☆33Updated 5 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 2 months ago
- Best Practices article intended for LiveCoMS☆41Updated 5 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated last month
- An example of how to write a plugin for OpenMM☆31Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆76Updated this week
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆117Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- code for single-ended and double-ended molecular GSM☆62Updated 3 weeks ago
- tmQM dataset files☆53Updated 5 months ago