[gmx-users] Spectrum reproduction

[francesco oteri]

Dear gromacs users,
I have been studying the association between a protein and an electrode  by
MD simulation. In particular I am interested in the relative orientation in
respect to the surface.
I only have the PM-IRRAS spectrum of the complex.
I am wondering if someone knows a method or a software that simulate the
PM-IRRAS spectrum or the infrared spectrum of a protein.

Thank you in advance,
Francesco