Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
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Updated
Sep 6, 2024 - Python
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Python package to analyze molecular simulation data generated using GROMACS-INDUS.
Core scripts for FluoroMatch, LipidMatch, and PolyMatch
Fortran code applying the finite element method to run three-dimensional calculations based on self-consistent field theory.
The project focused on predicting polymer composite thermal conductivity using SVR algorithm, PSO optimization, and LOOCV.
Package for computing secondary nucleation constants from DSC measurements Enthalpy vs time
Surface nucleation module to fit enthalpy - time measurements
Rayleigh Sommerfeld Backpropagation Implementation for Colloids
My project for the Science Undergraduate Laboratory Internship program at Argonne National Laboratory
Controller for a Legato 100 syringe pump, commonly used in flow chemistry experiments
Polymer-Oriented Library Yielding Structure Assignment, Calculation of CHARges, Interchange, and Data Elucidation
Fortran code applying the finite differences method to run one-dimensional calculations based on self-consistent field theory
Influence of charge regulation on conformational ,ionization properties and dynamics of polyelectrolytes
The Python package for the uFJC single-chain model.
📃 Reading research papers 📃
Trajectory matching and Bayesian parametrisation to construct coarse-grained force field for polymer systems
This repository contains the code files of the Chemical engineering Summer Project
A series of codes that analyze the output of a LAMMPS simulation of mucus.
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