A python script to perform QM/MM calculation.
☆13Feb 27, 2026Updated last week
Alternatives and similar repositories for gmx2qmmm_portable
Users that are interested in gmx2qmmm_portable are comparing it to the libraries listed below
Sorting:
- Simple small molecular docking and conformation filtering tool.☆13Feb 11, 2026Updated 3 weeks ago
- 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
- Reads Gromacs EDR file to populate a pandas dataframe☆33Oct 12, 2025Updated 4 months ago
- 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
- 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
- The official GitHub repository for the Nature Communications paper "Computational Design of Generalist Cyclopropanases with Stereodiverge…☆13Jan 23, 2026Updated last month
- atomes: codeblocks dev files☆15Feb 27, 2026Updated last week
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated last month
- 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
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- Tool to compute bond and angle force field parameters with the Seminario method☆14Apr 15, 2018Updated 7 years ago
- ☆11Aug 30, 2020Updated 5 years ago
- Sequence-based protein solubility prediction using multidimensional embedding☆12Apr 19, 2021Updated 4 years ago
- DeepSoluE☆14Sep 18, 2023Updated 2 years ago
- parKVFinder-win: thread-level parallel KVFinder for Windows☆10Sep 12, 2024Updated last year
- Stochastic first-passage time (FPT) simulations using importance sampling.☆10Oct 2, 2024Updated last year
- Fast interpolative decompositions in Python☆10Jan 4, 2021Updated 5 years ago
- Tool to calculate the root mean square deviation between molecular structures☆11Jul 25, 2022Updated 3 years ago
- A tutorial code to perform Monte Carlo simulations of patchy particles☆12Dec 1, 2025Updated 3 months ago
- Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models☆31Dec 23, 2025Updated 2 months ago
- package to generate relative rotational positions and orientations of two molecular structures☆16Mar 28, 2025Updated 11 months ago
- Degenerate Codon Design☆13Feb 13, 2020Updated 6 years ago
- Conservation analysis of homologous proteins with Python☆13Jul 11, 2021Updated 4 years ago
- A Python/Fortran order parameter analysis library☆13Dec 22, 2020Updated 5 years ago
- ☆13Feb 3, 2026Updated last month
- 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
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆18Oct 14, 2025Updated 4 months ago
- Convenience functions for VMD-TCL scripting☆14Jul 16, 2025Updated 7 months ago
- Matlab codes to calculate solid-liquid contact angle from Molecular Dynamics simulations☆15Mar 16, 2020Updated 5 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- An interface program between Gaussian and CFour.☆13Sep 18, 2023Updated 2 years ago
- ☆14Mar 2, 2023Updated 3 years ago
- 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
- ☆16Aug 4, 2022Updated 3 years ago
- Discontinuous Molecular Dynamics (DMD) Simulation Package☆15Mar 21, 2022Updated 3 years ago
- GATSol, an enhanced predictor of protein solubility through the synergy of 3D structure information and large language modeling☆18Sep 7, 2024Updated last year
- Automated construction of protein chimeras and their analysis.☆14Sep 29, 2023Updated 2 years ago
- ☆15Mar 25, 2016Updated 9 years ago