JelfsMaterialsGroup / pywindow
pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics trajectories of these.
☆12Updated 6 years ago
Related projects: ⓘ
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆31Updated 6 years ago
- Automated calculation of cavity in molecular cages☆11Updated 2 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆27Updated 2 months ago
- ☆18Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆40Updated 2 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆23Updated 8 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆35Updated 9 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆32Updated last month
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆15Updated 3 years ago
- ☆26Updated 2 years ago
- Fast estimation of ion-pairing for screening electrolytes☆12Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆16Updated 3 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆26Updated 2 years ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆10Updated 4 years ago
- Program for revealing non-covalent interactions☆30Updated last year
- ☆10Updated 4 years ago
- ☆14Updated 3 years ago
- ☆23Updated 2 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆26Updated last year
- A wrapper to run xtb inside Gaussian.☆18Updated 4 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆21Updated 4 years ago
- Python version of the modified Seminario method code☆16Updated 3 years ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆21Updated last month
- ☆55Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated this week
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆13Updated last year
- ☆10Updated last year
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆17Updated 4 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆18Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆26Updated 2 weeks ago