Builder for molecular systems
☆17Feb 3, 2026Updated 5 months ago
Alternatives and similar repositories for molecular-builder
Users that are interested in molecular-builder are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.☆71Jan 8, 2026Updated 6 months ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Geometric super-resolution for molecular geometries☆43Jun 15, 2022Updated 4 years ago
- 🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains☆27Jul 29, 2021Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- Deep Supervised Graph Partitioning Model☆14Aug 3, 2021Updated 4 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆24Jul 13, 2026Updated last week
- Supplementary scripts for Z1+ users☆19Dec 12, 2025Updated 7 months ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆30Jan 21, 2026Updated 6 months ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆23Feb 14, 2024Updated 2 years ago
- Count rings in a undirected graph.☆18May 6, 2023Updated 3 years ago
- ☆10Mar 31, 2023Updated 3 years ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆14Jul 14, 2021Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- Map atomistic trajectories to CG Martini level fast and compute interactions☆17Jun 1, 2026Updated last month
- Generate PEG topology for GROMACS and LAMMPS☆26Aug 19, 2024Updated last year
- Bottom-up Open-source Coarse-graining Software☆24Jun 12, 2026Updated last month
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆11Apr 9, 2021Updated 5 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆30Jun 10, 2026Updated last month
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆24Apr 27, 2026Updated 3 months ago
- Learning free energy landscapes using artificial neural networks☆15Nov 30, 2017Updated 8 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 10 months ago
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 3 months ago
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆25Jul 6, 2026Updated 3 weeks ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 4 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- 4D Genome Reconstruction and Dynamics Prediction: Maximum Entropy Based HI-C/Distance Map - Polymer Physics - Structures Method☆13May 8, 2026Updated 2 months ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Oct 29, 2022Updated 3 years ago
- Real time molecular dynamics in the browser using LAMMPS☆74Updated this week
- 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.
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆15Jan 31, 2025Updated last year
- 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
- ☆13May 28, 2026Updated last month
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Storage for the various compendia I've created - contains all the latest versions☆13Sep 9, 2019Updated 6 years ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated last month
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 4 months ago