Alternatives and similar repositories for GNNImplicitSolvent

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

• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆79Updated 3 weeks ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆82Updated 6 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆43Updated last year
• dptech-corp / Uni-FEP-Benchmarks
  Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.
  ☆42Updated 2 weeks ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• MikkelDA / COBY
  COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
  ☆41Updated last month
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆67Updated 2 years ago
• dspoel / remd-temperature-generator
  Temperature generator for Replica Exchange MD simulations
  ☆29Updated 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.
  ☆56Updated 7 months ago
• isayevlab / LoQI
  LoQI: Low Energy QM Informed Conformer Generation
  ☆40Updated 2 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆52Updated 3 weeks ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• Shualdon / QupKake
  ☆32Updated last year
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆111Updated 2 weeks ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆49Updated 4 years ago
• coleygroup / sparrow
  ☆57Updated 3 months ago
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆17Updated 3 weeks ago
• JingHuangLab / openmm_deepmd_plugin
  ☆22Updated 4 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆33Updated 4 months ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆36Updated last year
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 months ago
• IAlibay / MDRestraintsGenerator
  Python code for generating Boresch restraints from MD simulations
  ☆22Updated 2 weeks ago
• emleddin / research-scripts
  Different run and analysis scripts as described in the research guides.
  ☆13Updated 3 years ago
• drazen-petrov / SMArt
  ☆30Updated 2 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆33Updated last month
• callumjd / AMBER-Umbrella_COM_restraint_tutorial
  Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane
  ☆37Updated 2 years ago
• arwalkerlab / AutoParams
  ☆28Updated last year