Alternatives and similar repositories for grand

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

• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆74Updated 3 weeks ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆72Updated last week
• 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
• openmm / openmm_workshops
  ☆43Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 6 months ago
• OpenFreeEnergy / IndustryBenchmarks2024
  Repository for the 2024 OpenFE industry benchmark efforts
  ☆30Updated 4 months ago
• mqcomplab / MDANCE
  MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.
  ☆98Updated last week
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 5 months ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆31Updated 2 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆81Updated last week
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 7 months ago
• maccallumlab / martini_openmm
  ☆62Updated last month
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 3 years ago
• BartBruininks / mdvwhole
  Density based object completion over PBC.
  ☆30Updated last year
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆41Updated this week
• OpenFreeEnergy / kartograf
  This package contains tools for setting up hybrid-topology FE calculations
  ☆35Updated 2 weeks ago
• IAlibay / MDRestraintsGenerator
  Python code for generating Boresch restraints from MD simulations
  ☆22Updated 3 months ago
• drazen-petrov / SMArt
  ☆31Updated last week
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆110Updated last month
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆69Updated 4 months ago
• tiwarylab / amino
  Automatic Mutual Information Noise Omission
  ☆15Updated last year
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆67Updated 2 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆32Updated 2 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆137Updated 2 months ago
• 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
• MikkelDA / COBY
  COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
  ☆43Updated 2 months ago
• fjclark / red
  Robust Equilibration Detection
  ☆26Updated 4 months ago
• paulrobustelli / Force-Fields
  Force Fields
  ☆67Updated last year
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆50Updated last year