I'm new to molecular dynamics and DFT. The aim was to study the Raman spectra of a molecule in a medium. As we know the Raman spectra of a molecule change due to the induced polarization in the presence of different solvent molecules. Since the GROMACS package can analyse molecules present in different solvents we can create boxes containing the molecule and different solvents. But since I'm new to the software I'm not sure if Raman Spectra generation is possible. Or is there some other software package I could use to fulfil the needs mentioned above.

Thanks in advance.

  • $\begingroup$ Depending on your computational capacity / time you have to learn all the methods etc you may better off starting these simulations using molecular DFT software (like Orca, Gaussian etc). Also, you should understand your system and consider carefully what approximations you want to make as there are different approaches to simulate Raman, Resonance Raman etc spectra. $\endgroup$
    – Greg
    Oct 19 '20 at 14:41
  • $\begingroup$ You can run molecular dynamics, and use the trajectory to calculate normal modes. This wouldn't tell you if they are Raman allowed transitions tho. $\endgroup$
    – Cody Aldaz
    Oct 20 '20 at 4:28

You can calculate the Raman spectra by using VASP and Phonopy assisted python package. Check all the details here: vasp-raman

  • $\begingroup$ But I cannot model the conditions which I'm expecting.. namely the molecule in a box filled with different solvents using a crystal DFT software like vasp $\endgroup$ Oct 19 '20 at 13:30
  • $\begingroup$ well, that's true. you cannot use these codes for all situations. $\endgroup$ Oct 20 '20 at 14:10

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