HITS-MBM / kimmdy
reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
☆12Updated 5 years ago
Alternatives and similar repositories for kimmdy:
Users that are interested in kimmdy are comparing it to the libraries listed below
- ☆27Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- Automated calculation of cavity in molecular cages☆18Updated 2 weeks ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆12Updated 6 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆18Updated last month
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- Learn molecular simulation with Python☆13Updated 3 months ago
- ☆16Updated 5 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 8 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 3 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- ☆26Updated 2 months ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆15Updated 3 weeks ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 3 weeks ago
- ☆22Updated 2 years ago
- Polarisable force field for ionic liquids☆15Updated 4 months ago
- MDAnalysis wrapper around Packmol☆30Updated last year
- ☆10Updated 5 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆37Updated last year
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 7 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last month
- Gromacs topology template generator☆15Updated 3 years ago