🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains
☆27Jul 29, 2021Updated 4 years ago
Alternatives and similar repositories for DISCOTRESS
Users that are interested in DISCOTRESS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Builder for molecular systems☆17Feb 3, 2026Updated 4 months ago
- PAPRECA hybrid off-lattice kinetic Monte Carlo/molecular dynamics (kMC/MD) simulator☆17Apr 20, 2026Updated last month
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆23Feb 14, 2024Updated 2 years ago
- ☆15Feb 17, 2019Updated 7 years ago
- Continuous Time Markov Chain☆17Sep 27, 2019Updated 6 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Monte Carlo and parallel tempering routines built on the pele foundation☆22Jan 29, 2024Updated 2 years ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Oct 29, 2022Updated 3 years ago
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆23Mar 24, 2026Updated 2 months ago
- Geometric super-resolution for molecular geometries☆42Jun 15, 2022Updated 3 years ago
- ☆10Mar 31, 2023Updated 3 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- A software package to identify and locate knots in polymers☆14Nov 20, 2022Updated 3 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 5 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆27Jun 4, 2026Updated last week
- 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.
- Learning free energy landscapes using artificial neural networks☆15Nov 30, 2017Updated 8 years ago
- pyGPCCA - python GPCCA: Generalized Perron Cluster Cluster Analysis package to coarse-grain reversible and non-reversible Markov state mo…☆28Feb 17, 2026Updated 3 months ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 4 years ago
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 2 months ago
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆16Jul 8, 2023Updated 2 years ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 4 years ago
- 4D Genome Reconstruction and Dynamics Prediction: Maximum Entropy Based HI-C/Distance Map - Polymer Physics - Structures Method☆13May 8, 2026Updated last month
- This file includes the code I've written for the course Numerical Method in finance, Stochastic Calculus in Spring 2020.☆12May 13, 2020Updated 6 years 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.
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆14Jul 14, 2021Updated 4 years ago
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 4 years ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆22Apr 27, 2026Updated last month
- Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accomp…☆13Mar 28, 2018Updated 8 years ago
- Lattice Boltzmann method implemented in julia☆21Sep 18, 2024Updated last year
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 3 months ago
- The pytram package is deprecated and no longer supported. We recommend to switch to PyEMMA☆10May 25, 2016Updated 10 years ago
- ☆15Jun 4, 2024Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆24Sep 26, 2024Updated last year
- Convert files from the ATB repository to LAMMPS format☆22Aug 26, 2025Updated 9 months ago
- Introductory QMC teaching material for Python☆13Jun 8, 2016Updated 10 years ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- A GPU-enabled Brownian dynamics package for simulation of polymeric solutions☆14Feb 26, 2023Updated 3 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 6 years ago
- NaRnEA (Nonparametric analytical Rank-based Enrichment Analysis)☆11Mar 2, 2023Updated 3 years ago