☆14Feb 18, 2025Updated last year
Alternatives and similar repositories for PyRESP
Users that are interested in PyRESP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆38Jun 18, 2025Updated last year
- A comparison of some conformal quantile regression methods.☆12Sep 14, 2019Updated 6 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆21Oct 19, 2022Updated 3 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆17Jul 27, 2026Updated last month
- Python version of the modified Seminario method code☆18Nov 15, 2020Updated 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.
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆12Jun 10, 2023Updated 3 years ago
- mcp server for pymol for conversational protein display☆15Aug 23, 2026Updated last week
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- helPME: an efficient library for particle mesh Ewald☆32Feb 28, 2022Updated 4 years ago
- Astrophotography imaging using a Raspberry Pi and camera☆13Apr 15, 2020Updated 6 years ago
- Analysis of non-covalent interactions in MD trajectories☆71Jan 3, 2025Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆126Updated this week
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis☆28Dec 14, 2025Updated 8 months ago
- ☆49Feb 17, 2026Updated 6 months ago
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 4 years ago
- Molecular inferring project developed by the Discrete Mathematics Lab at Kyoto University.☆10May 26, 2026Updated 3 months ago
- This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2…☆16May 26, 2026Updated 3 months ago
- ☆11Oct 28, 2022Updated 3 years ago
- ChatGPDB Service☆12Mar 30, 2023Updated 3 years ago
- Combines FRESEAN mode analysis of a protein (based on a CG representation) with enhanced sampling using metadynamics☆17May 7, 2026Updated 3 months ago
- 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
- 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.
- Using ESP32 and ESP-IDF to control a garage door. Also uses the inside hall sensor to determine the state of the door (open or close).☆10Jun 19, 2020Updated 6 years ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated 2 years ago
- A Task-based Library for Solving Dense Nonsymmetric Eigenvalue Problems☆25Jan 15, 2023Updated 3 years ago
- Molecular Query Language☆33Jun 24, 2024Updated 2 years ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- ☆15Oct 9, 2025Updated 10 months ago
- The model for edge classification by transforming edges to nodes.☆15Dec 22, 2020Updated 5 years ago
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆15Jul 19, 2021Updated 5 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆37Sep 1, 2022Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- A script library for use with the Drafts app.☆12Oct 30, 2021Updated 4 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- ☆89Oct 9, 2025Updated 10 months ago
- Extract ligand binding sites from PDB. Match the binding sites to de novo scaffolds.☆13Dec 29, 2020Updated 5 years ago
- ☆50Sep 5, 2024Updated last year
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 6 years ago