Alternatives and similar repositories for gmx2qmmm_portable

Users that are interested in gmx2qmmm_portable are comparing it to the libraries listed below

• conradhuebler / curcuma

  View on GitHub
  Simple small molecular docking and conformation filtering tool.
  ☆13Updated this week
• bioexcel / cp2K_qmmm_tutorials_for_biological_simulations

  View on GitHub
  Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
  ☆24Oct 18, 2019Updated 6 years ago
• MDAnalysis / panedr

  View on GitHub
  Reads Gromacs EDR file to populate a pandas dataframe
  ☆33Oct 12, 2025Updated 4 months ago
• DCM-UPB / SFG-spectra-tool

  View on GitHub
  This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…
  ☆12Jul 24, 2023Updated 2 years ago
• aruth2 / GOMonteCarlo

  View on GitHub
  This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains
  ☆11Dec 22, 2016Updated 9 years ago
• INAQS / inaqs

  View on GitHub
  Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent
  ☆10Feb 10, 2026Updated last week
• Ngtungfei / Graphene-Oxide-Generator

  View on GitHub
  A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)
  ☆11Nov 27, 2017Updated 8 years ago
• Slookeur / atomes

  View on GitHub
  atomes: codeblocks dev files
  ☆15Updated this week
• ZhuofanShen / Rosetta-Enzyme-Design-Pipeline

  View on GitHub
  The official GitHub repository for the Nature Communications paper "Computational Design of Generalist Cyclopropanases with Stereodiverge…
  ☆13Jan 23, 2026Updated 3 weeks ago
• LiangYu-Xidian / EPSOL

  View on GitHub
  Sequence-based protein solubility prediction using multidimensional embedding
  ☆12Apr 19, 2021Updated 4 years ago
• ChenchenWu-hub / Molcontroller

  View on GitHub
  ☆11Aug 30, 2020Updated 5 years ago
• klho / PyMatrixID

  View on GitHub
  Fast interpolative decompositions in Python
  ☆10Jan 4, 2021Updated 5 years ago
• jeanwsr / pyNOF

  View on GitHub
  Natural-orbital Functional based on PySCF
  ☆10Aug 27, 2024Updated last year
• Jacks0nJ / PyFPT

  View on GitHub
  Stochastic first-passage time (FPT) simulations using importance sampling.
  ☆10Oct 2, 2024Updated last year
• JonathanSemelak / VDOS

  View on GitHub
  This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…
  ☆14Nov 27, 2023Updated 2 years ago
• wangchao-malab / DeepSoluE

  View on GitHub
  DeepSoluE
  ☆14Sep 18, 2023Updated 2 years ago
• SGenheden / Seminario

  View on GitHub
  Tool to compute bond and angle force field parameters with the Seminario method
  ☆13Apr 15, 2018Updated 7 years ago
• LBC-LNBio / parKVFinder-win

  View on GitHub
  parKVFinder-win: thread-level parallel KVFinder for Windows
  ☆10Sep 12, 2024Updated last year
• mk7exe / contact-angle

  View on GitHub
  Matlab codes to calculate solid-liquid contact angle from Molecular Dynamics simulations
  ☆15Mar 16, 2020Updated 5 years ago
• insilichem / garleek

  View on GitHub
  QM/MM interfacing in Python
  ☆10Feb 12, 2019Updated 7 years ago
• lorenzo-rovigatti / PatchyParticles

  View on GitHub
  A tutorial code to perform Monte Carlo simulations of patchy particles
  ☆12Dec 1, 2025Updated 2 months ago
• tonigi / vmd_extensions

  View on GitHub
  Convenience functions for VMD-TCL scripting
  ☆14Jul 16, 2025Updated 7 months ago
• bkellerlab / molecularRotationalGrids

  View on GitHub
  package to generate relative rotational positions and orientations of two molecular structures
  ☆16Mar 28, 2025Updated 10 months ago
• jafetgado / PyCanal

  View on GitHub
  Conservation analysis of homologous proteins with Python
  ☆13Jul 11, 2021Updated 4 years ago
• OrensteinLab / DeCoDe

  View on GitHub
  Degenerate Codon Design
  ☆13Feb 13, 2020Updated 6 years ago
• palmergroupUH / Order_Parameters_Library

  View on GitHub
  A Python/Fortran order parameter analysis library
  ☆13Dec 22, 2020Updated 5 years ago
• grimme-lab / rmsd-tool

  View on GitHub
  Tool to calculate the root mean square deviation between molecular structures
  ☆11Jul 25, 2022Updated 3 years ago
• choderalab / integrator-benchmark

  View on GitHub
  Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accomp…
  ☆13Mar 28, 2018Updated 7 years ago
• mammasmias / IterativeRotationsAssignments

  View on GitHub
  ☆13Feb 3, 2026Updated last week
• Erastova-group / ClayCode

  View on GitHub
  automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS
  ☆17Oct 14, 2025Updated 4 months ago
• meganadh / C

  View on GitHub
  ☆16Aug 4, 2022Updated 3 years ago
• bussilab / crescale

  View on GitHub
  ☆14Mar 2, 2023Updated 2 years ago
• zorkzou / G2C4

  View on GitHub
  An interface program between Gaussian and CFour.
  ☆13Sep 18, 2023Updated 2 years ago
• vitorvilela / droplet-particle-collision

  View on GitHub
  A series of droplet-particle impact simulation scenarios based on basilisk.fr CFD framework. It includes: 1. Three-phase flow modeling; 2…
  ☆12May 22, 2020Updated 5 years ago
• Hoecker-Lab / protlego

  View on GitHub
  Automated construction of protein chimeras and their analysis.
  ☆14Sep 29, 2023Updated 2 years ago
• Chenghao-Wu / SMolSAT

  View on GitHub
  SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit
  ☆15Dec 17, 2024Updated last year
• HPC-Dwarfs / MD-Bench

  View on GitHub
  A performance-oriented prototyping harness for state of the art Molecular Dynamics algorithms
  ☆17Dec 17, 2025Updated last month
• petenez / old_pfc

  View on GitHub
  High-performance phase field crystal (PFC) code for generating realistic model systems of polycrystalline graphene.
  ☆16Nov 13, 2018Updated 7 years ago
• lab-cosmo / pimd-tutorial

  View on GitHub
  Inputs and hand-outs for a PIMD tutorial based on i-PI
  ☆13Jun 29, 2018Updated 7 years ago