Slookeur / atomesView external linksLinks
atomes: codeblocks dev files
☆15Updated this week
Alternatives and similar repositories for atomes
Users that are interested in atomes are comparing it to the libraries listed below
Sorting:
- A software for mapping energy landscape with a variety of methods, using classical potentials. Based on the LAMMPS MD package.☆11Jan 29, 2021Updated 5 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- Convenience functions for VMD-TCL scripting☆14Jul 16, 2025Updated 6 months ago
- Main code repository for the PLUMED-GUI plugin for VMD☆17Jan 22, 2026Updated 3 weeks ago
- This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(…☆21Updated this week
- Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis☆18Jan 2, 2024Updated 2 years ago
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated last year
- Julia library to visualize molecules and other chemical structures☆21Jul 15, 2025Updated 6 months ago
- Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amb…☆23Jan 27, 2020Updated 6 years ago
- Gromacs Topology Files for common Ionic Liquids☆24Jan 24, 2026Updated 2 weeks ago
- cp2k test☆10May 26, 2019Updated 6 years ago
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated last year
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆35Jul 15, 2022Updated 3 years ago
- Reads Gromacs EDR file to populate a pandas dataframe☆33Oct 12, 2025Updated 4 months ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆14Updated this week
- Modern and fast molecular analysis and modeling library for C++ and Python☆35Apr 21, 2025Updated 9 months ago
- Data, in citable form, produced by the Coudert research group☆45Feb 3, 2026Updated last week
- This repository contains different code examples.☆11Aug 24, 2025Updated 5 months ago
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Feb 3, 2026Updated last week
- Schematics and diagrams that explain Artificial Intelligence☆14Dec 28, 2020Updated 5 years ago
- ☆10Jul 5, 2025Updated 7 months ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- ☆10Mar 31, 2023Updated 2 years ago
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Updated this week
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- ☆49Updated this week
- A python script to perform QM/MM calculation.☆13Jan 12, 2026Updated last month
- A lightweight ab initio molecular dynamics simulation program☆47Apr 5, 2024Updated last year
- ☆40Jan 23, 2026Updated 3 weeks ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆44Nov 12, 2021Updated 4 years ago
- Code repository of Machine Learning for Quantum Chemistry book☆10Jun 5, 2023Updated 2 years ago
- C++ toolkit for use in reading in and analyzing Gromacs files☆13Oct 3, 2020Updated 5 years ago
- AMJ40 Keyboard tmk firmware☆10Apr 10, 2016Updated 9 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated 10 months ago
- A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)☆11Sep 6, 2024Updated last year