I try to simulate FTIR spectra for polyethylene from molecular dynamics (namely LAMMPS) by Fourier transform of dipole moment.I have gained FTIR for nonreactive force fields,but reactive potentials are the target of my study.My previous efforts gave incorrect results.Does anybody has any idea?
Thank you, Alrick! I guess my problems connected namely with the simulation.By the way,I saw papers with reactive potential FTIRs, they also do not match experimental ones accurately.For example, COMPASS potentials are fitted for good vibration description.Reactive potentials fitted for other purposes, as I see.
which force field did you use for simulating the reaction process ??
did you use ReaxFF??
if you used it, beware that reaxff is an approximation not exact. It may predict the reaction products correctly but don't expect it to predict the accurate ftir spectra.
for predicting the correct ftir you should use DFT molecular dynamics with some software such as CP2k , AB-INIT and etc. @
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