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Computational Spectroscopy


Program for simulating linear absorption, SFG, population transfer, 2DIR, 2DUVvis, and 2DSFG. Available via github or request from author. Download NISE3 from github.


Interface program for GROMACS for constructing the amide I Hamiltonian, transition dipoles and transition polarizabilities as needed for simulating amide I spectra with the NISE3 program. Available via githum on request from author. Download AmideImaps from github.