Python implementation of the fast rmsd and optimal rotation matrix method by Douglas Theobald and Pu Liu
☆15Apr 3, 2015Updated 11 years ago
Alternatives and similar repositories for pyqcprot
Users that are interested in pyqcprot are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Development version of the pbctools plugin for VMD.☆17Aug 19, 2025Updated last year
- Molecular kaleidoscope☆15Apr 11, 2018Updated 8 years ago
- Python bindings for TNG file format☆13Oct 14, 2025Updated 11 months ago
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- ☆11Mar 28, 2026Updated 6 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Legacy release of MSMBuilder☆25Nov 30, 2016Updated 9 years ago
- pKa estimates for proteins using an ensemble approach☆31Jul 24, 2026Updated 2 months ago
- persistent, pythonic trees for heterogeneous data☆33May 20, 2022Updated 4 years ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Jan 24, 2020Updated 6 years ago
- Convert pure-Python wheels to conda packages (experimental)☆11May 11, 2018Updated 8 years ago
- A python interface for the GROMACS molecular simulation package.☆24Jun 4, 2012Updated 14 years ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 6 months ago
- Best Practices article intended for LiveCoMS☆42Mar 26, 2026Updated 6 months ago
- SQL database adapters forked from IOPro☆14Jun 25, 2026Updated 3 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Main code repository for FATSLiM☆23Feb 13, 2022Updated 4 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆24Jan 16, 2015Updated 11 years ago
- GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.☆32Sep 1, 2026Updated last month
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆29May 2, 2020Updated 6 years ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆55Apr 27, 2023Updated 3 years ago
- ☆13Sep 19, 2022Updated 4 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆55Mar 29, 2022Updated 4 years ago
- ☆39Dec 6, 2012Updated 13 years ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Implementation in Julia of unitary core transformations approach to finding eigenvalues of companion matrices☆12Sep 20, 2026Updated 2 weeks ago
- CSMC is a Python library for performing column subset selection in matrix completion tasks. It provides an implementation of the CSSMC me…☆12Jun 9, 2026Updated 4 months ago
- User Guide for MDAnalysis☆32Oct 2, 2026Updated last week
- ☆13May 20, 2023Updated 3 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆69Apr 16, 2021Updated 5 years ago
- ☆13Aug 5, 2025Updated last year
- the simple alchemistry test set☆10Nov 20, 2025Updated 10 months ago
- Automatic MARTINI parametrization of small organic molecules☆76May 28, 2025Updated last year
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆11Apr 11, 2021Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Feed-forward neural network for python☆12May 30, 2024Updated 2 years ago
- Semiclassical quantum dynamics code☆15Aug 14, 2026Updated last month
- RDKit integration to SQLAlchemy☆10Oct 6, 2020Updated 6 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆14Dec 7, 2021Updated 4 years ago
- DM-HEOM: Distributed Memory Hierarchical Equations of Motion☆10Jul 16, 2019Updated 7 years ago
- pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of str…☆28Aug 20, 2020Updated 6 years ago
- A tutorial code to perform Monte Carlo simulations of patchy particles☆14Dec 1, 2025Updated 10 months ago