Raman Spectra of Amino Acids and Peptides from Machine Learning Polarizabilities

Computational data of the article "Raman spectra of amino acids and peptides from machine learning polarizabilities". This repository contains : Example_DFT_glycine.zip : An example of the DFT calculations performed to obtain polarizabilities of glycine (same files are used for other amino acids). TNEP_glycine.zip : Files used to train the TNEP model for glycine. Training and validation sets are available in files train.xyz and test.xyz, GPUMD inputs are in nep.in and the final model is nep.txt. TNEP_peptides.zip : Files used to train the TNEP model for all amino acids and peptides. It contains the same files as TNEP_glycine.zip. GROMACS_input.zip : GROMACS input files for minimization, NVT and NPT equilibration runs and MD production runs. Raman_CHARMM.zip : Frequencies and intensities of Raman spectra using CHARMM trajectories for all 21 amino acids in csv format. Raman_OPLS.zip : Frequencies and intensities of Raman spectra using OPLS trajectories for all 21 amino acids in csv format.