CmuMD implementation for PLUMED2
☆22Aug 4, 2023Updated 2 years ago
Alternatives and similar repositories for CmuMD
Users that are interested in CmuMD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Collective variables by artificial neural networks☆10Mar 16, 2022Updated 4 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Jun 6, 2024Updated last year
- A... M... L...☆52Feb 18, 2022Updated 4 years ago
- Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.☆13Nov 15, 2023Updated 2 years ago
- ☆15Feb 17, 2019Updated 7 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.
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Jun 15, 2021Updated 4 years ago
- Python package to analyse the structural dynamics of perovskites☆51Jan 14, 2026Updated 2 months ago
- ☆16Dec 17, 2024Updated last year
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆28Jan 21, 2026Updated 2 months ago
- On-the-fly calculation of Transport Properties☆28Jun 19, 2023Updated 2 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 4 years ago
- 适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合,可用于并行计算等温线、高通量模拟,zeo++参数自动化计算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for para…☆56Apr 1, 2025Updated 11 months ago
- ☆18Jul 14, 2022Updated 3 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆19Mar 6, 2026Updated 3 weeks 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 lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Jul 1, 2024Updated last year
- Force field for ionic liquids☆74Dec 19, 2025Updated 3 months ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Aug 19, 2024Updated last year
- PyTorch implementation of VAEGAN☆28Jan 4, 2020Updated 6 years ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆32Dec 28, 2024Updated last year
- A variational autoencoder that directly generates the 3D coordinates of immunoglobulin protein backbones.☆32Jul 25, 2022Updated 3 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 6 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆30Jul 28, 2025Updated 7 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆13Nov 19, 2019Updated 6 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆22Oct 12, 2022Updated 3 years ago
- Tool for finding atomic environments in crystal structures☆23Mar 6, 2026Updated 3 weeks ago
- ☆29Aug 14, 2022Updated 3 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆134Mar 11, 2026Updated 2 weeks ago
- ☆22Feb 13, 2025Updated last year
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 3 weeks 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.
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆14Sep 24, 2022Updated 3 years ago
- This GitHub repository contains additional information supporting published manuscripts☆19Sep 9, 2024Updated last year
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated last year
- (migrated to https://codeberg.org/shiz/smol) Shoddy minsize-oriented linker☆58Feb 28, 2021Updated 5 years ago
- A code to compute the radial distribution function☆21Feb 22, 2019Updated 7 years ago
- Convert files from the ATB repository to LAMMPS format☆22Aug 26, 2025Updated 7 months ago
- Tool to build force field input files for molecular simulation☆191Mar 9, 2026Updated 2 weeks ago