Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates

Polymers Modeling Library

Condensed-phase polymer degradation CHEMKIN format kinetic mechanisms.

Controller for a Legato 100 syringe pump, commonly used in flow chemistry experiments

Trajectory matching and Bayesian parametrisation to construct coarse-grained force field for polymer systems

Papers reading roadmap for anyone whose research in the area of polymer simulations!

Core scripts for FluoroMatch, LipidMatch, and PolyMatch

Influence of charge regulation on conformational ,ionization properties and dynamics of polyelectrolytes

The Python package for the uFJC single-chain model.

Python package to analyze molecular simulation data generated using GROMACS-INDUS.

A series of codes that analyze the output of a LAMMPS simulation of mucus.

Fortran code applying the finite element method to run three-dimensional calculations based on self-consistent field theory.

This repository contains the code files of the Chemical engineering Summer Project

Rayleigh Sommerfeld Backpropagation Implementation for Colloids

Surface nucleation module to fit enthalpy - time measurements

📃 Reading research papers 📃

The project focused on predicting polymer composite thermal conductivity using SVR algorithm, PSO optimization, and LOOCV.

Fortran code applying the finite differences method to run one-dimensional calculations based on self-consistent field theory

Polymerize Atomistic P3HT

Package for computing secondary nucleation constants from DSC measurements Enthalpy vs time