☆29Dec 1, 2020Updated 5 years ago
Alternatives and similar repositories for sns-mp2
Users that are interested in sns-mp2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated last year
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Sep 13, 2023Updated 2 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 6 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Nov 10, 2021Updated 4 years ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this 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.
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- MDToolbox: A MATLAB/Octave toolbox for statistical analysis of molecular dynamics trajectories☆27Dec 7, 2019Updated 6 years ago
- Optimize classical force field parameters against reference data☆12Updated this week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 3, 2026Updated last week
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 4 years ago
- Public domain forcefields for viparr☆19Jun 16, 2022Updated 4 years ago
- Force Fields☆71Jan 27, 2025Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Jun 30, 2015Updated 11 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.
- Benchmark and reference set for conformational energies in peptides☆12Oct 10, 2018Updated 7 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 2 months ago
- Tools for estimating and analyzing Markov state models☆41Aug 15, 2022Updated 4 years ago
- OpenMM testbed for constant-pH methodologies.☆26Sep 20, 2021Updated 4 years ago
- An example of how to write a plugin for OpenMM☆31Jan 25, 2024Updated 2 years ago
- Model Evaluation Toolkit☆28Apr 17, 2019Updated 7 years ago
- Repository for Chemical Perception Sampling Tools☆24Aug 13, 2024Updated 2 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 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 conda-smithy repository for lammps.☆10Aug 9, 2026Updated last week
- ☆16Sep 19, 2024Updated last year
- ML-based molecular representation models using PyTorch☆16Feb 25, 2026Updated 5 months ago
- ☆21Feb 17, 2025Updated last year
- Coarse-grained molecular dynamics for protein physics☆49Sep 15, 2017Updated 8 years ago
- Bib'23: Improved the Heterodimer Protein Complex Prediction with Protein Language Models☆15Dec 21, 2023Updated 2 years ago
- Computational Statistical Mechanics Tutorials☆15Nov 29, 2012Updated 13 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆37Aug 20, 2025Updated 11 months ago
- Systematic force field optimization.☆165Jun 5, 2026Updated 2 months 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.
- Legacy release of MSMBuilder☆25Nov 30, 2016Updated 9 years ago
- Adaptive string method implementation in AmberTools23 and Amber22☆15Jan 7, 2025Updated last year
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆17May 3, 2023Updated 3 years ago
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 8 years ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 2 months ago
- Windows build environment for Python☆11Dec 2, 2014Updated 11 years ago
- Fast continuum solvation based on domain decomposition☆31Aug 5, 2026Updated last week