PabloPiaggi / Crystallization-of-IceIh
Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulations
☆9Updated 3 years ago
Alternatives and similar repositories for Crystallization-of-IceIh:
Users that are interested in Crystallization-of-IceIh are comparing it to the libraries listed below
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆34Updated 3 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆10Updated last year
- Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)☆9Updated 9 months ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated last month
- ☆14Updated last month
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 2 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆29Updated 5 years ago
- A tool for performing post-processing of lammps log files☆13Updated 3 years ago
- ☆42Updated 4 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated 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…☆14Updated 7 years ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆19Updated last month
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆24Updated 5 years ago
- ☆26Updated 2 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆24Updated 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆11Updated 2 years ago
- A Python package to compute bond orientational order parameters as defined by Steinhardt, Physical Review B (1983)☆29Updated 7 years ago
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆16Updated 5 years ago
- Repository for material from the 2020 MC/MD Summer Workshop☆11Updated 6 months ago
- This reaxFF LAMMPS script can be used to simulate the oxidation of nanomaterials, followed by cooling and thermal equilibration. Finally,…☆12Updated 2 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆15Updated 2 years ago
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆21Updated 2 months ago
- ☆17Updated 4 years ago
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆34Updated this week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆22Updated 3 years ago
- computer simulation data analysis package☆17Updated 2 years ago
- On-the-fly calculation of Transport Properties☆22Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆17Updated 3 months ago
- LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample☆30Updated 4 years ago