Alternatives and similar repositories for acpype

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

• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 5 years ago
• dseeliger / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆62Updated 4 years ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆60Updated last year
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆47Updated 4 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• csimmerling / ff19SB_201907
  ☆12Updated 5 years ago
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆57Updated 5 months ago
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆17Updated 5 years ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆50Updated 7 months ago
• 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
  ☆34Updated last year
• maccallumlab / meld
  Modeling with limited data
  ☆57Updated 6 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆32Updated 5 years ago
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆23Updated last month
• otayfuroglu / deepQM
  ☆28Updated last month
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• IAlibay / MDRestraintsGenerator
  Python code for generating Boresch restraints from MD simulations
  ☆21Updated 2 years ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆33Updated last month
• MobleyLab / Lomap
  Alchemical mutation scoring map
  ☆37Updated 3 years ago
• forlilab / molscrub
  Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock
  ☆23Updated 3 weeks ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 4 years ago
• HuiLiuCode / CaFE_Plugin
  a VMD plugin for binding affinity prediction using end-point free energy methods
  ☆28Updated 9 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆73Updated last week
• BrooksResearchGroup-UM / pyCHARMM-Workshop
  pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…
  ☆69Updated 4 months ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 5 months ago
• freesasa / freesasa-python
  FreeSASA Python Module
  ☆54Updated last year
• MDplot / MDplot
  MDplot: Visualise Molecular Dynamics
  ☆28Updated 3 years ago
• qusers / Q6
  Q6 Repository -- EVB, FEP and LIE simulator.
  ☆31Updated last year
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• CBDD / pyMDmix
  ☆13Updated 3 weeks ago