gitesei / willard-chandlerLinks
Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in slab geometry
☆12Updated 6 years ago
Alternatives and similar repositories for willard-chandler
Users that are interested in willard-chandler are comparing it to the libraries listed below
Sorting:
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆18Updated last year
- Fast estimation of ion-pairing for screening electrolytes☆12Updated 3 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated 3 weeks ago
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last month
- Code and examples to compute IR spectra from normal mode analysis☆15Updated 3 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Updated 2 months ago
- Coarse-graining library that implements Force-matching☆11Updated 5 years ago
- ☆45Updated 5 years ago
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Updated last year
- 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 8 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated 11 months ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆22Updated last week
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆27Updated last year
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 7 months ago
- Supplementary scripts for Z1+ users☆15Updated last month
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ☆16Updated 3 years ago
- ☆25Updated 2 years ago
- ☆17Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 8 years ago
- ☆30Updated 3 years ago