Fork of library used in reading xtc files from GROMACS simulations
☆14Mar 9, 2017Updated 9 years ago
Alternatives and similar repositories for libxdrfile
Users that are interested in libxdrfile are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Modern Fortran toolkit for analyzing GROMACS simulations☆14Oct 3, 2020Updated 6 years ago
- C++ toolkit for use in reading in and analyzing Gromacs files☆13Oct 3, 2020Updated 6 years ago
- Supernova's MM-PBSA binding free energy calculation tool.☆14Updated this week
- ☆10May 31, 2021Updated 5 years ago
- Temperature generator for Replica Exchange MD simulations☆31Dec 14, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Precompiled Windows binaries for GROMACS☆12May 10, 2022Updated 4 years ago
- The Surface Assessment via Grid Evaluation (SuAVE) software was developed to account for the effect of curvature in the calculations of s…☆12Jun 7, 2026Updated 4 months ago
- Mirror of pDynamo computational chemistry software, which does not currently use a public version control repository☆10Feb 23, 2017Updated 9 years ago
- The pDynamo molecular modeling and simulation program☆50Nov 24, 2025Updated 11 months ago
- A set of tools for analyzing molecular dynamics simulations☆13Updated this week
- code for TubroPETase paper☆11Jun 7, 2023Updated 3 years ago
- ☆12Dec 6, 2025Updated 10 months ago
- PRIMoRDiA 1.0v source repository, executable built for Linux x86_64 machines and user guide☆17Oct 18, 2023Updated 3 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Aug 2, 2026Updated 2 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- A package manager for Slackware's SlackBuilds.org☆14Sep 11, 2026Updated last month
- Grace (xmgrace) plotting tool☆14May 25, 2017Updated 9 years ago
- Repository containing scripts and analysis for ML-Guided Acyl-ACP Reductase Engineering paper☆11Nov 21, 2023Updated 2 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆69Apr 16, 2021Updated 5 years ago
- Main repository for METAGUI3☆22Jun 19, 2021Updated 5 years ago
- High performance ML in pure Python☆12Dec 8, 2022Updated 3 years ago
- A magic for making YAML in the IPython notebook☆10Mar 4, 2018Updated 8 years ago
- Snap package for qBittorrent☆10Jul 22, 2024Updated 2 years ago
- Flexible pipeline for building Sequence Similarity Networks, Genome Neighborhood Networks, and Genome Neighborhood Diagrams for the purpo…☆12Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 8 months ago
- package to generate relative rotational positions and orientations of two molecular structures☆18Jun 15, 2026Updated 4 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins based in the 3D structure.☆14Nov 23, 2012Updated 13 years ago
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆11Aug 8, 2023Updated 3 years ago
- Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter n…☆27Oct 19, 2022Updated 4 years ago
- Please use OFFICIAL repo: https://github.com/alanwilter/acpype☆13Dec 30, 2019Updated 6 years ago
- ☆12Jul 14, 2017Updated 9 years ago
- A Go filesystem package for working with files and directories☆19May 15, 2021Updated 5 years ago
- This script makes a cyclic peptide or cyclic nucleotide topology file for GROMACS out of (specially prepared) linear molecule topology fi…☆14Nov 24, 2020Updated 5 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Cadishi: CAlculation of DIStance HIstograms☆16Sep 16, 2020Updated 6 years ago
- ESP8266-based C64 datasette emulator☆15Aug 23, 2017Updated 9 years ago
- An efficient, multithreaded weighted histogram analysis (WHAM) implementation for the post-processing of umbrella MD simulations.☆30Apr 1, 2024Updated 2 years ago
- Coarse-grained simulations of biomolecular complexes☆13Aug 2, 2023Updated 3 years ago
- A generator for producing symbols files for MEGA65 I/O for various assemblers, based on the iomap.txt built from the VHDL in mega65-core.☆10Jul 27, 2022Updated 4 years ago
- Physics Informed Neural Networks (PINNs) code to solve the 3D Poisson-Boltzmann equation.☆17Mar 31, 2025Updated last year
- A local knowledge graph + MCP server that gives AI coding agents a map of your .NET codebase☆25Oct 17, 2026Updated last week