petervanya / DPDsimLinks
A dissipative particle dynamics (DPD) project.
☆11Updated 2 years ago
Alternatives and similar repositories for DPDsim
Users that are interested in DPDsim are comparing it to the libraries listed below
Sorting:
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- Supplementary scripts for Z1+ users☆12Updated 4 months ago
- LigParGen python package version 2.3 (beta)☆13Updated 4 months ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 9 months ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆24Updated last year
- Python wrapper for packmol molecule packing program☆12Updated 9 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Updated 4 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆20Updated 10 months ago
- ☆44Updated 3 months ago
- Playmol is a(nother) software for building molecular models☆19Updated 2 years ago
- A program to automatically generate volcano plots for catalysis.☆15Updated 8 months ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for moderni…☆17Updated 7 years ago
- Builder for molecular systems☆17Updated 5 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Pairwise interaction segment activity coefficients, reference implementation in Python☆17Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- ☆28Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated last week
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆42Updated 4 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆26Updated 2 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated last week
- A set of tutorials to introduce new users to mBuild☆11Updated 4 years ago
- Learning free energy landscapes using artificial neural networks☆14Updated 7 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 5 months ago
- Teaching Utility for Classical Atomistic Simulation.☆30Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Input script for Monte Carlo (GCMC) simulations☆19Updated 11 months ago