giorginolab / vmd_diffusion_coefficientLinks
Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD
☆31Updated 2 years ago
Alternatives and similar repositories for vmd_diffusion_coefficient
Users that are interested in vmd_diffusion_coefficient are comparing it to the libraries listed below
Sorting:
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆58Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 11 months ago
- VMD plugin for manipulating topology information☆36Updated 3 weeks ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- ☆30Updated 2 years ago
- MDAnalysis wrapper around Packmol☆33Updated 2 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
- Gromacs Topology Files for common Ionic Liquids☆21Updated 7 months ago
- Molecular simulation toolkit☆16Updated last month
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆19Updated 7 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated last year
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- ☆27Updated 3 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆12Updated 9 years ago
- ☆67Updated 6 months ago
- ☆60Updated 2 months ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 years ago
- MLP training for molecular systems☆49Updated this week
- Repository for material from the 2020 MC/MD Summer Workshop☆13Updated 11 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆38Updated 2 months ago
- tmQM dataset files☆53Updated 3 months ago
- Thermal and photochemical reaction path optimization and discovery☆65Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆19Updated 2 years ago
- GROMACS input files☆19Updated 2 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago