annekegh / mcdiffLinks
Monte Carlo method to obtain diffusion constants
☆8Updated 3 years ago
Alternatives and similar repositories for mcdiff
Users that are interested in mcdiff are comparing it to the libraries listed below
Sorting:
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆14Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆20Updated last month
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Updated 5 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- MLP training for molecular systems☆49Updated this week
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆22Updated 5 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆42Updated 3 months ago
- ☆23Updated 2 years ago
- Create atomistic structures with ASE, rdkit and packmol☆14Updated this week
- Builder for molecular systems☆17Updated 4 months ago
- Python wrapper for packmol molecule packing program☆12Updated 9 years ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆23Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆72Updated last week
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- ☆28Updated 3 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 5 months ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆21Updated 9 months ago
- A Python library for constructing polymer topologies and coordinates☆12Updated 2 weeks ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- ☆13Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- A fully featured ASE calculator for xTB☆21Updated 9 months ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆14Updated 7 months ago
- Automated calculation of cavity in molecular cages☆21Updated 4 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆28Updated 4 years ago
- ☆17Updated 9 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 2 weeks ago
- ☆45Updated 5 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 8 months ago