Alternatives and similar repositories for acpype:

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

• alchemistry / alchemlyb
  the simple alchemistry library
  ☆208Updated 3 months ago
• Valdes-Tresanco-MS / gmx_MMPBSA
  gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
  ☆247Updated last week
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆183Updated last year
• jensengroup / propka
  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
  ☆287Updated last year
• Electrostatics / pdb2pqr
  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
  ☆137Updated 3 weeks ago
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆108Updated this week
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆161Updated last week
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆148Updated 3 weeks ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆141Updated 3 months ago
• jalemkul / gmx_tutorials_livecoms
  LiveCoMS GROMACS Tutorials Paper
  ☆112Updated 5 years ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆284Updated 2 weeks ago
• rlabduke / reduce
  Reduce - tool for adding and correcting hydrogens in PDB files
  ☆136Updated 4 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆183Updated last year
• scanberg / viamd
  Visual Interactive Analysis of Molecular Dynamics
  ☆282Updated this week
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆138Updated this week
• forlilab / Meeko
  Interface for AutoDock, molecule parameterization
  ☆230Updated this week
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆112Updated 3 months ago
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆125Updated 10 months ago
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆335Updated this week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆163Updated last week
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆131Updated last month
• Discngine / fpocket
  fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…
  ☆330Updated 6 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆212Updated this week
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆189Updated last month
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆218Updated this week
• Becksteinlab / GromacsWrapper
  GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
  ☆173Updated 5 months ago
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆263Updated last month
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆246Updated 5 months ago
• mittinatten / freesasa
  C-library for calculating Solvent Accessible Surface Areas
  ☆128Updated 9 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆168Updated 7 months ago