rs-station / reciprocalspaceshipLinks
Tools for exploring reciprocal space
☆33Updated last week
Alternatives and similar repositories for reciprocalspaceship
Users that are interested in reciprocalspaceship are comparing it to the libraries listed below
Sorting:
- Physical validation of molecular simulations☆57Updated last week
- ☆61Updated 6 months ago
- A python module for manipulating cartesian and internal coordinates.☆86Updated 3 months ago
- Chemoinformatics toolkit with support for inorganic molecules☆44Updated 3 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Flexible storage of chemical topology for molecular simulation☆67Updated 2 weeks ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆97Updated 3 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆86Updated this week
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Updated last year
- ☆86Updated 3 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated last year
- MDAnalysis tool to calculate membrane curvature.☆35Updated 5 months ago
- Python Library for Automating Molecular Simulations☆87Updated 2 weeks ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- ORCA Python Interface☆105Updated last week
- Force fields produced by the Open Force Field Initiative☆174Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated 3 weeks ago
- The future of Packmol☆40Updated last month
- 📐 Symmetry-corrected RMSD in Python☆109Updated 3 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- A Python toolkit for the analyis of lipid membrane simulations☆33Updated 2 months ago
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆33Updated last year
- Dihedral scanner with wavefront propagation☆35Updated 8 months ago
- Quantum Chemistry Web Platform☆71Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆135Updated 3 weeks ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Updated 3 weeks ago
- High-performance operations for neural network potentials☆95Updated last month