Python program for modelling and simulating polymers.
☆43May 28, 2026Updated last month
Alternatives and similar repositories for pysoftk
Users that are interested in pysoftk are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python interface for Enhanced Monte Carlo (EMC)☆24Apr 27, 2026Updated 2 months ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated 3 weeks ago
- Supplementary scripts for Z1+ users☆19Dec 12, 2025Updated 6 months ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆23Feb 14, 2024Updated 2 years ago
- Fully automated high-throughput MD pipeline☆100Mar 11, 2026Updated 3 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆25Updated this week
- Examples for pscf (polymer self-consistent field theory)☆10Nov 12, 2021Updated 4 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆20Jul 2, 2026Updated last week
- ☆20Nov 10, 2021Updated 4 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆30Jan 21, 2026Updated 5 months ago
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆20Oct 14, 2025Updated 8 months ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆45May 21, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Jun 28, 2026Updated last week
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 4 months ago
- The repository for the generative pretrained model on polymer generation☆20Mar 20, 2026Updated 3 months ago
- rule-based virtual polymer library generator☆54Dec 23, 2025Updated 6 months ago
- ☆24May 8, 2026Updated 2 months ago
- ☆11Oct 28, 2022Updated 3 years ago
- Coarse-grained mapping and parametrisation for the Martini 3 forcefield☆23Updated this week
- Builder for molecular systems☆17Feb 3, 2026Updated 5 months 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.
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆22Apr 27, 2026Updated 2 months ago
- ☆11Oct 18, 2019Updated 6 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123May 1, 2026Updated 2 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆27Oct 17, 2023Updated 2 years ago
- ☆32May 31, 2023Updated 3 years ago
- Package to perform minimum-distance distribution analyses of complex solute-solvent interactions☆25Jun 26, 2026Updated last week
- ☆92Mar 31, 2026Updated 3 months ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆20Sep 2, 2022Updated 3 years ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆192Jul 2, 2026Updated last week
- 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.
- Coarse-grained simulations of biomolecular complexes☆13Aug 2, 2023Updated 2 years ago
- Create atomistic structures with ASE, rdkit and packmol☆27Jul 1, 2026Updated last week
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Jul 2, 2024Updated 2 years ago
- Flexible storage of chemical topology for molecular simulation☆69Jun 30, 2026Updated last week
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Computation of the drug-target relative residence times from RAMD simulations☆23Aug 29, 2024Updated last year
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆11Jun 16, 2022Updated 4 years ago