Alternatives and similar repositories for graphtime

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

• bowman-lab / enspara
  Modeling molecular ensembles with scalable data structures and parallel computing
  ☆34Updated 3 months ago
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated last month
• choderalab / ambermini
  A stripped-down set of just antechamber, sqm, and tleap.
  ☆31Updated 3 years ago
• ghorbanimahdi73 / GraphVampNet
  ☆15Updated 3 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆42Updated 3 years ago
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆32Updated 5 years ago
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆75Updated 5 years ago
• PatWalters / metk
  Model Evaluation Toolkit
  ☆27Updated 6 years ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• vuqv / cosmo
  COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM
  ☆12Updated last year
• Inniag / openmm-scripts-amoeba
  OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field
  ☆24Updated 5 years ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆40Updated 3 years ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆39Updated 8 months ago
• gpantel / MD_methods-and-analysis
  Repository for MD methods and analysis from submitted or published work
  ☆17Updated last year
• ADicksonLab / CSNAnalysis
  Tools for creating, analyzing and visualizing Conformation Space Networks
  ☆16Updated 2 years ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 3 years ago
• tiwarylab / SGOOP
  Spectral Gap Optimization of Parameters
  ☆17Updated 5 years ago
• KULL-Centre / CALVADOS
  ☆59Updated this week
• andrrizzi / tfep-revisited-2021
  Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…
  ☆13Updated 3 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆45Updated 3 years ago
• tiwarylab / amino
  Automatic Mutual Information Noise Omission
  ☆15Updated 7 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆71Updated 2 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated 2 weeks ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• msultan / tf_metadynamics
  Using neural networks for enhanced sampling in computational biophysics
  ☆16Updated 7 years ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago