ipudu / orderLinks
A tool to characterize the local structure of liquid water by geometric order parameters.
☆14Updated 10 months ago
Alternatives and similar repositories for order
Users that are interested in order are comparing it to the libraries listed below
Sorting:
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆26Updated 4 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- A Python package to compute bond orientational order parameters as defined by Steinhardt, Physical Review B (1983)☆31Updated 7 years ago
- A package to process electrochemical results from atomistic simulations.☆13Updated 2 weeks ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆19Updated last year
- ☆30Updated 2 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆19Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 10 months ago
- ☆27Updated 3 years ago
- add the influence of external field to REANN model☆24Updated 9 months ago
- OpenMM plugin for simulating electrochemical systems☆20Updated 9 months ago
- ☆43Updated 5 years ago
- ☆60Updated 2 months ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 3 months ago
- Molecular simulation toolkit☆15Updated last month
- For advanced physics-driven combined with neural network enhancement force field.☆12Updated 3 months ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD☆31Updated 2 years ago
- ☆17Updated 3 years ago
- NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.☆25Updated last month
- ☆29Updated last year
- The integrated tempering sampling as a bias in PLUMED2☆10Updated 4 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- Generates Martini models for open carbon nanotubes to use with Gromacs.☆15Updated 3 years ago
- Personal functions for making Pyplot Python figures☆17Updated 8 months ago