Repository for material from the 2020 MC/MD Summer Workshop
☆14Jul 12, 2024Updated last year
Alternatives and similar repositories for mcmd_summer_2022
Users that are interested in mcmd_summer_2022 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- Row is a command line tool that helps you manage workflows on HPC resources.☆16Updated this week
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 5 years ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- ☆16Jul 28, 2022Updated 3 years ago
- A collections of scripts for working molecular dynamics simulations☆45Feb 6, 2026Updated 3 months ago
- Graphical Representation of Ancestral Sequence Predictions☆13Mar 6, 2023Updated 3 years ago
- Course material for an undergraduate quantum chemistry lab class☆55Aug 28, 2024Updated last year
- Bayesian scaling laws for in-context learning.☆15Mar 12, 2025Updated last year
- Create new MOFs by combining generative AI and simulation on HPC☆29Mar 20, 2026Updated last month
- python simulation interface for molecular modeling☆106Jun 26, 2022Updated 3 years ago
- The official GitHub repository for the Nature Communications paper "Computational Design of Generalist Cyclopropanases with Stereodiverge…☆13Jan 23, 2026Updated 3 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Aug 3, 2024Updated last year
- General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well☆17Sep 16, 2018Updated 7 years ago
- Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis☆20Jan 2, 2024Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆31Oct 30, 2022Updated 3 years ago
- High level API for using machine learning models in OpenMM simulations☆163Apr 28, 2026Updated last week
- Some scoring functions for predicting the effects of mutations on protein sequences using ESM-2☆11Dec 10, 2023Updated 2 years ago
- 2D Ising model in C++, including IPython notebook examples☆11Nov 14, 2019Updated 6 years ago
- A software for automating materials science computations☆36Apr 20, 2026Updated 2 weeks ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Apr 27, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆18Jan 19, 2026Updated 3 months ago
- 根据SciHub CRX改良的油猴脚本SciHub CRX New Generation，助力每一个科研梦（x☆20Dec 29, 2022Updated 3 years ago
- This is a short tutorial showing how to use both VMD and MDAnalysis to analyse a molecular dynamics simulation of a membrane protein.☆28Oct 1, 2020Updated 5 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 4 years ago
- A assorted collection of free and open notes, courses and books in Statistical learning☆13Oct 4, 2025Updated 7 months ago
- ☆49Apr 14, 2026Updated 3 weeks ago
- OpenMM plugin to interface with XTB☆20Nov 5, 2025Updated 6 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 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.
- ☆15Apr 7, 2022Updated 4 years ago
- NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms☆15Sep 14, 2018Updated 7 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Mar 17, 2026Updated last month
- A translation of F# Domain Modelling Made Functional https://github.com/swlaschin/DomainModelingMadeFunctional/blob/master/src/OrderTakin…☆13Jun 6, 2022Updated 3 years ago
- Following Steve Brunton's book and code☆16Oct 23, 2022Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Jan 16, 2024Updated 2 years ago
- A Vim/Neovim syntax plugin for VASP's input files☆13Apr 23, 2025Updated last year