petervanya / DPDsimLinks
A dissipative particle dynamics (DPD) project.
☆11Updated last year
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
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆24Updated last year
- Learning free energy landscapes using artificial neural networks☆14Updated 7 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated 8 months ago
- LigParGen python package version 2.3 (beta)☆13Updated 3 months 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
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆42Updated 4 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 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
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Python wrapper for packmol molecule packing program☆12Updated 9 years ago
- Teaching Utility for Classical Atomistic Simulation.☆30Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated 2 weeks ago
- A program to automatically generate volcano plots for catalysis.☆14Updated 8 months ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- ☆20Updated 3 years ago
- ARC - Automatic Rate Calculator☆46Updated this week
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆42Updated 3 months ago
- Input script for Monte Carlo (GCMC) simulations☆19Updated 11 months ago
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆13Updated last month
- ☆10Updated 4 years ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆14Updated 2 years ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 2 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆18Updated last year
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated this week
- A Python library for constructing polymer topologies and coordinates☆12Updated 2 weeks ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Supplementary scripts for Z1+ users☆11Updated 3 months ago