degiacom / assemble
a tool for creating Molecular Dynamics-ready models of polymeric systems
☆22Updated 6 years ago
Alternatives and similar repositories for assemble:
Users that are interested in assemble are comparing it to the libraries listed below
- Gromacs Topology Files for common Ionic Liquids☆19Updated 4 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 8 months ago
- MDAnalysis wrapper around Packmol☆30Updated last year
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆59Updated 7 months ago
- ☆62Updated 3 months ago
- VMD plugin for manipulating topology information☆36Updated 2 months ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- ☆58Updated 4 months ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆13Updated 2 years ago
- ☆27Updated 2 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 3 years 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
- Generates Martini models for open carbon nanotubes to use with Gromacs.☆14Updated 3 years ago
- Python implementation of the umbrella integration method for potential of mean force (PMF) calculations☆16Updated 6 years ago
- python scripts useful to users of computational chemistry software☆40Updated 2 years ago
- Gromacs to Lammps simulation converter☆75Updated last year
- MLP training for molecular systems☆46Updated 2 weeks ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD☆31Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- The future of Packmol☆30Updated this week
- Martini 3 small-molecule database☆58Updated 7 months ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆22Updated 10 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 6 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆97Updated 8 months ago
- A GROMACS implementation of the ClayFF force field☆35Updated 2 years ago