Pinned

1. Dipole-Polarisability Dipole-Polarisability Public

   This program computes the molecular dipole moment and polarisability for ionic aqueous solutions.

   C++ 2 2

2. guide-to-good-software guide-to-good-software Public

   This repository shows the various tools required to develop high-quality software.

   Gnuplot 1

3. EwaldSummation EwaldSummation Public

   Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems

   C++ 17 7

4. Machine-learning Machine-learning Public

   HB strength predicted using supervised learning models (neural network, regression, nearest neighbour)

   Jupyter Notebook

5. StructureFactor StructureFactor Public

   A simple matlab code to compute the structure factor S(q) from pair correlation function g(r)

   C++ 20 5