[gmx-users] By using the Gromacs to simulate Raman spectrum

[lu lu]

Greeting,

  Hello, I am a new beginner for Gromacs. Our group is trying to simulate
Raman spectrum for a variety of small organic molecules, like amino acid
and ribonucleic acid.

 I was planning to use both GAMESS and Gromacs to simulate the Raman
Spectrum for tyrosine. My plan was simulated the single tyrosine molecule
by GAMESS and use the Gromacs to simulate clustered tyrosine behavior and
extract the Raman spectrum from it. However, after I did some research
online, I found out that, almost no one uses Gromacs to do the vibrational
spectrum. It seems like Gromacs is mainly used for simulating the
interaction dynamics between small molecules like nanoparticles interacting
with lipid membrane.

 So, my question is, it is possible to use Gromacs to do the simulation for
Raman spectrum? If so, would anyone show a direction for how to get it?

 Thank you for your guys helping,

 Best Regards,
 Lu