Dulitha Prasanna Kulathunga

3 Questions 4 Answers 0 Followers

Questions related from Dulitha Prasanna Kulathunga

How we can calculate Free energy from Molecular Dynamic simulations respect to one or more reaction coordinates?

I need to calculate the free energy from my MD simulations which respect contact frequency and RMSD as my reaction coordinates. I have used the pyWham library, and I want to know more flexible...

03 February 2023 8,408 0 View

What factors should be needed to consider for Molecular orbital swapping to improve DFT calculation of Metal-Ligand systems ??

I need to improve my DFT calculation energies for Metal ligand complex by forcing the program to rearrange the molecular orbital vectors. But I am stuck with finding a correct order of energy...

10 July 2021 8,575 3 View

Are there any open Raman spectrum Datasets or Databases ??

I need Raman spectrums for develop data analytics pipelines to classifying chemical substance using Machine Learning techniques.

24 May 2021 3,662 3 View