GROMACS version:
GROMACS modification: Yes/No
Hi all, I am new to GROMACS and am focusing on molecule-water interactions and their fingerprints at terahertz frequency band. I’m interested to see if GROMACS can help me simulate the absorption spectrum of a particular amino acid solutions (such as tyrosine, leucine). Any suggestion is welcome!
MD simulations uses classical force field- and for calculating the absoption spectra you need to see the electronic level transitions, which can be done throguh QM packages.