Parameter Refinement Engine for Smirnoff Training / Optimisation. Train bespoke SMIRNOFF force fields quickly using a machine learning potential
☆22Jul 14, 2026Updated this week
Alternatives and similar repositories for presto
Users that are interested in presto are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆35Apr 23, 2026Updated 2 months ago
- ☆33Updated this week
- Python program for modelling and simulating polymers.☆43Jul 6, 2026Updated last week
- ☆19Updated this week
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 10 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.
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 8 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆19Jul 7, 2026Updated last week
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 5 months ago
- Machine Learning tools for Coarse Graining☆32Updated this week
- ☆78Updated this week
- ☆50Sep 5, 2024Updated last year
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated 6 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123May 1, 2026Updated 2 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- 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.
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Nov 13, 2022Updated 3 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆223Apr 17, 2026Updated 2 months ago
- Free Parametrization for Small Molecules☆66Jun 30, 2026Updated 2 weeks ago
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated 9 months ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- ☆28Jan 9, 2024Updated 2 years ago
- NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms☆16Sep 14, 2018Updated 7 years ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆12Jul 26, 2021Updated 4 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- An interoperable Python framework for biomolecular simulation.☆166Updated this week
- python API for rowan☆20Updated this week
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆54Apr 30, 2025Updated last year
- command line viewer for molecular dynamics simulations☆31Updated this week
- ☆73Apr 15, 2026Updated 2 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- ☆11Oct 18, 2019Updated 6 years ago
- Sire Molecular Simulations Framework☆67Updated this week
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- 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.
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 3 months ago
- ☆17Jul 28, 2022Updated 3 years ago
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 11 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆38Jul 7, 2026Updated last week
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆30Jun 28, 2026Updated 2 weeks ago
- ☆31Updated this week
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year