Alternatives and similar repositories for CalculatePartialChargesWithPsi4

Users that are interested in CalculatePartialChargesWithPsi4 are comparing it to the libraries listed below

• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 6 months ago
• mqcomplab / MDANCE
  MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.
  ☆98Updated this week
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆116Updated 3 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆74Updated 2 years ago
• Gervasiolab / OpenBPMD
  ☆69Updated 2 years ago
• molecularinformatics / roshambo
  ☆92Updated last year
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆59Updated 2 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆82Updated 2 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆51Updated last month
• delemottelab / InfleCS-free-energy-clustering-tutorial
  Python tutorial for estimating and clustering free energy landscapes with InfleCS.
  ☆31Updated 3 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆136Updated 2 months ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆72Updated 2 years ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆60Updated last month
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆81Updated 2 years ago
• paulrobustelli / Force-Fields
  Force Fields
  ☆66Updated last year
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆49Updated last year
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 8 months ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆109Updated this week
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆79Updated 2 months ago
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆78Updated last year
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆19Updated 9 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆92Updated 9 months ago
• emleddin / research-scripts
  Different run and analysis scripts as described in the research guides.
  ☆13Updated 3 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆137Updated last week
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆91Updated 6 months ago
• isayevlab / LoQI
  LoQI: Low Energy QM Informed Conformer Generation
  ☆48Updated 2 months ago