Python program for modelling and simulating polymers.
☆44Jul 6, 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:
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆25Updated this week
- Python interface for Enhanced Monte Carlo (EMC)☆24Updated this week
- Tools for polymer molecular dynamics simulations☆16Jul 20, 2026Updated 3 weeks ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated 2 months ago
- Parameter Refinement Engine for Smirnoff Training / Optimisation. Train bespoke SMIRNOFF force fields quickly using a machine learning po…☆25Aug 11, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆23Feb 14, 2024Updated 2 years ago
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆18May 26, 2026Updated 2 months ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- Supplementary scripts for Z1+ users☆19Dec 12, 2025Updated 8 months ago
- Examples for pscf (polymer self-consistent field theory)☆10Nov 12, 2021Updated 4 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆20Aug 11, 2026Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆20Oct 14, 2025Updated 10 months ago
- ☆20Nov 10, 2021Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Fully automated high-throughput MD pipeline☆106Jul 23, 2026Updated 3 weeks ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Jun 28, 2026Updated last month
- ☆96Updated this week
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆124Jul 28, 2026Updated 3 weeks ago
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆274Aug 7, 2026Updated last week
- ☆11Oct 28, 2022Updated 3 years ago
- Coarse-grained mapping and parametrisation for the Martini 3 forcefield☆23Jul 20, 2026Updated 3 weeks ago
- Computation of the drug-target relative residence times from RAMD simulations☆23Aug 29, 2024Updated last year
- 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.
- Coarse-grained simulations of biomolecular complexes☆13Aug 2, 2023Updated 3 years ago
- rule-based virtual polymer library generator☆54Dec 23, 2025Updated 7 months ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated last month
- This is the repository corresponding to the TS-tools project.☆27Mar 3, 2026Updated 5 months ago
- Create atomistic structures with ASE, rdkit and packmol☆27Aug 10, 2026Updated last week
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆30Jan 21, 2026Updated 6 months ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Jul 14, 2026Updated last month
- Builder for molecular systems☆17Feb 3, 2026Updated 6 months ago
- ☆11Oct 18, 2019Updated 6 years 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.
- Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …☆10Mar 26, 2019Updated 7 years ago
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- Random Acceleration Molecular Dynamics in GROMACS☆46Jul 19, 2024Updated 2 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆46May 21, 2026Updated 2 months ago
- Library of Python classes for parsing LAMMPS density profiles and data files, and specifically for post-processing of MD simulations of p…☆13Feb 26, 2024Updated 2 years ago
- A tool for visualizing Martini force field simulations in VMD☆25May 11, 2026Updated 3 months ago
- ☆24Jul 14, 2022Updated 4 years ago