Alternatives and similar repositories for fesetup

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

• 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
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆74Updated 2 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆67Updated 2 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆82Updated 2 years ago
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆35Updated 2 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆74Updated 3 weeks 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
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆137Updated 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
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 6 months ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆46Updated 4 years ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆24Updated 5 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆118Updated last year
• 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
  ☆40Updated 2 years ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆43Updated last year
• IAlibay / MDRestraintsGenerator
  Python code for generating Boresch restraints from MD simulations
  ☆22Updated 3 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆81Updated 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
• Gervasiolab / OpenBPMD
  ☆69Updated 2 years ago
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆69Updated 4 months ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆66Updated last year
• rinikerlab / reeds
  This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…
  ☆32Updated 8 months 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
• openmm / openmm_workshops
  ☆43Updated last year
• 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
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆46Updated 11 months ago
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆42Updated last month
• CCPBioSim / qmmm-workshop
  A repository containing the build steps for the ccpbiosim workshop on QM/MM
  ☆68Updated last week