Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers
☆18May 10, 2016Updated 10 years ago
Alternatives and similar repositories for sassena
Users that are interested in sassena are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A versatile and interactive package for solving crystal structures from powder diffraction data☆14Aug 28, 2026Updated 3 weeks ago
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 9 years ago
- The automation software that powers the NIST Autonomous Formulation Lab! A flexible, web-based backend for device integration, drivers f…☆18Aug 7, 2026Updated last month
- Clustering tool for biomolecular structural ensembles and data in general.☆10Aug 24, 2020Updated 6 years ago
- A Flexible Tool for EM-Radiation-emitting Semiconductor Heterostructure Optimization using Quantum models☆11Nov 3, 2020Updated 5 years 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.
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆69Aug 2, 2026Updated last month
- GROM is a GROMACS(mdp,itp,top) files with Syntax Highlighting and PDB Editor with visual cues in one package based on Qt5,PyQt5 and Pyth…☆11Nov 14, 2016Updated 9 years ago
- This code contributes to predict any properties (heat of formation and crystal data) from a DFT learning database by a supervised machine…☆11Aug 25, 2021Updated 5 years ago
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆15Updated this week
- MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments☆30Updated this week
- NIST DTSA-II - Power tools for X-ray Microanalysis☆21Sep 10, 2026Updated 2 weeks ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Jan 26, 2022Updated 4 years ago
- A molecule viewer with cavity computation☆17Jul 29, 2026Updated last month
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- 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.
- Mathematics for Data Science and Machine Learning Workshop Materials☆12Mar 11, 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…☆15Nov 24, 2020Updated 5 years ago
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆15Jul 31, 2026Updated last month
- Gromacs Implementation of OPLS-AAM Force field☆15Aug 5, 2018Updated 8 years ago
- A simple library for handling NMR data in Julia☆15Sep 2, 2026Updated 3 weeks ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- The Harmonagon™ is a web app that uses simple geometric shapes to teach music to anyone, anywhere, for free.☆13Sep 29, 2017Updated 8 years ago
- Julia utilities for reading in and analyzing Gromacs simulation results☆19Oct 3, 2020Updated 5 years ago
- ABLATE is a UB CHREST project focused on leveraging advances in both exascale computing and machine learning to better understand the tur…☆12May 7, 2025Updated last year
- 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.
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆16Oct 21, 2015Updated 10 years ago
- A library for symmetry operations and linear interpolation within an irreducible part of the first Brillouin zone.☆17Updated this week
- EMNLP 2022 Demo "SynKB: Semantic Search for Chemical Synthesis Procedures"☆17Oct 31, 2022Updated 3 years ago
- Dynamic Flux Balance analysis in Python☆12Jan 22, 2016Updated 10 years ago
- A lightweight C++11 Monte Carlo molecular simulation engine☆10Aug 1, 2017Updated 9 years ago
- A library for converting molecular topologies☆13May 20, 2015Updated 11 years ago
- An implementation of the AWSEM coarse-grained protein folding forcefield in OpenMM☆39May 28, 2025Updated last year
- Bayesian inference of conformational populations☆14Jun 11, 2025Updated last year
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Nov 19, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Interactive Matplotlib tutorial☆34Mar 8, 2021Updated 5 years ago
- Copernicus☆18Oct 27, 2017Updated 8 years ago
- discontinuous Galerkin CFD solver with automated, unstructured quad/hex meshing☆14Jan 30, 2026Updated 7 months ago
- A VMD script to calculate side-chain and backbone dihedrals (torsion angles)☆14Jun 4, 2016Updated 10 years ago
- Basic functionality of usb2lin06 device implemented for use in linux with python. See also C routines by @ranma1988☆15Oct 31, 2022Updated 3 years ago
- NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms☆16Sep 14, 2018Updated 8 years ago
- CASTEPconv, a tool to automate convergence calculations with CASTEP☆14Aug 9, 2021Updated 5 years ago