llnl / ezAlignLinks
Coarse grain to atomistic molecular coordinate and topology converter
☆17Updated 9 months ago
Alternatives and similar repositories for ezAlign
Users that are interested in ezAlign are comparing it to the libraries listed below
Sorting:
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last week
- Python interface for Enhanced Monte Carlo (EMC)☆22Updated 2 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆18Updated last year
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆39Updated this week
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆22Updated this week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Generates Martini models for open carbon nanotubes to use with Gromacs.☆14Updated 4 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆26Updated 3 years ago
- Gromacs topology template generator☆15Updated 4 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 3 weeks ago
- Automated reaction pathway search for gas-phase molecules☆59Updated last month
- Analyse Rotational Diffusion Tensor from MD Simulations☆22Updated last year
- ☆16Updated 3 years ago
- Thermal and photochemical reaction path optimization and discovery☆71Updated last year
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Python version of the modified Seminario method code☆16Updated 5 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 weeks ago
- Coarse-grained mapping and parametrisation for the Martini 3 forcefield☆22Updated 4 months ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 8 years ago
- ☆78Updated last year
- ☆50Updated last week
- A GROMACS implementation of the ClayFF force field☆40Updated 2 years ago
- Repository for material from the 2020 MC/MD Summer Workshop☆13Updated last year
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- MDAnalysis wrapper around Packmol☆35Updated 2 years ago
- a python package for the interfacial analysis of molecular simulations☆93Updated 3 weeks ago
- ☆91Updated last month
- ☆45Updated 5 years ago