annekegh / mcdiff
Monte Carlo method to obtain diffusion constants
☆7Updated 3 years ago
Alternatives and similar repositories for mcdiff:
Users that are interested in mcdiff are comparing it to the libraries listed below
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 3 weeks ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated last month
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆14Updated last year
- Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.☆14Updated 2 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆17Updated 5 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 months ago
- ☆26Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 5 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆50Updated 9 months ago
- ☆25Updated 5 months ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated last week
- The future of Packmol☆31Updated this week
- ☆10Updated this week
- Builder for molecular systems☆16Updated 3 weeks ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Updated 7 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- ☆12Updated 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆37Updated 2 weeks ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆21Updated 2 months ago
- ☆22Updated 2 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 8 months ago
- A Python package to compute and analyze transport properties.☆13Updated 8 months ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆16Updated last month
- Python wrapper for packmol molecule packing program☆11Updated 9 years ago
- Generates Martini models for open carbon nanotubes to use with Gromacs.☆15Updated 3 years ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆17Updated 5 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year