dmorse / pscfppLinks
Polymer Self-Consistent Field Theory (C++/CUDA version)
☆38Updated last week
Alternatives and similar repositories for pscfpp
Users that are interested in pscfpp are comparing it to the libraries listed below
Sorting:
- ☆45Updated 5 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last week
- A Set of Tutorials for the LAMMPS Simulation Package☆36Updated last month
- Personal functions for making Pyplot Python figures☆19Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ☆48Updated 2 weeks ago
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last month
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- ☆16Updated 3 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated 2 weeks ago
- ☆48Updated 3 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆44Updated 4 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- ☆30Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆70Updated last year
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated last week
- ☆14Updated 6 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- LAMMPS input from lammpstutorials.github.io☆55Updated last month
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆18Updated last year
- Tutorials on CP2K calculations☆58Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated 11 months ago
- Automated reaction pathway search for gas-phase molecules☆59Updated last week
- ☆17Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- A Python/Fortran order parameter analysis library☆13Updated 4 years ago
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆20Updated last month
- Code and examples to compute IR spectra from normal mode analysis☆14Updated 3 years ago