A set of python scripts for automating iterative the iterative Boltzmann inversion method using LAMMPS.
☆13Jun 10, 2015Updated 10 years ago
Alternatives and similar repositories for ibi-coarse-graining
Users that are interested in ibi-coarse-graining are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆19Feb 19, 2016Updated 10 years ago
- A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)☆18Updated this week
- Free energy perturbation in LAMMPS.☆23Apr 18, 2021Updated 4 years ago
- Convert PDB files to LAMMPS data and force field files.☆19Oct 9, 2017Updated 8 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- A tool for performing post-processing of lammps log files☆12Jul 28, 2021Updated 4 years ago
- ☆14Jul 7, 2016Updated 9 years ago
- A collection of scripts for producing and analyzing simulations, for computational materials science.☆11Jun 10, 2015Updated 10 years ago
- Python tools for working with LAMMPS files☆15Jan 5, 2026Updated 2 months ago
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆16Jul 8, 2023Updated 2 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆20May 29, 2017Updated 8 years ago
- Constant potential method in LAMMPS☆52Aug 10, 2023Updated 2 years ago
- Mapping from Coarse Grain Models to Atomistic (and Back)☆19Sep 27, 2023Updated 2 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Course repository for 06-640 - Molecular simulation☆25Dec 5, 2012Updated 13 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39May 28, 2015Updated 10 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Mar 21, 2020Updated 6 years ago
- A Python package to compute bond orientational order parameters as defined by Steinhardt, Physical Review B (1983)☆31Nov 30, 2017Updated 8 years ago
- Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.☆67Jan 8, 2026Updated 2 months ago
- python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/…☆13Aug 24, 2016Updated 9 years ago
- Scripts for building binary release bundle for Linux and Mac.☆11Feb 12, 2024Updated 2 years ago
- Open-source implementation of PC-SAFT equation of state☆12Oct 20, 2022Updated 3 years ago
- The Molecular Dynamics teaching code.☆12Oct 17, 2025Updated 5 months ago
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆21Feb 2, 2026Updated last month
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Apr 27, 2019Updated 6 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 3 weeks ago
- LAMMPS configuration files☆13Jan 11, 2017Updated 9 years ago
- Bottom-up Open-source Coarse-graining Software☆21Aug 9, 2024Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- A code to compute the radial distribution function☆21Feb 22, 2019Updated 7 years ago
- C implementation of spectral subtraction for speech enhancement☆19Nov 19, 2018Updated 7 years ago
- USER-MESO package for LAMMPS☆13Oct 9, 2016Updated 9 years ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆166May 24, 2023Updated 2 years ago
- Multiphase SPH simulation with evaporation☆17Mar 24, 2015Updated 11 years ago
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- Continuous wavelet transform module for Python. Includes a collection of routines for wavelet transform and statistical analysis via FFT …☆12Oct 1, 2013Updated 12 years ago
- Abaqus VUMAT fortran subroutine for a Neo-Hookean material☆15Nov 12, 2018Updated 7 years ago
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆40Nov 2, 2022Updated 3 years ago