Can anyone tell me if "molecular dynamics force fields" are suitable for the modeling of molecules with extended aromatic systems, or for the modeling of interactions between such nanomaterial (graphene,fullerene and CNT) and peptides (e.g. pi-cation interactions). If not, please add some references related to that studies, it will help me.
Subtle effects like pi-pi stacking and cation-pi interactions may be somewhat reproduced by additive force fields, but probably not well. It would depend on how well the quadrupole moment(s) of any relevant aromatic system(s) is(are) reproduced by the force field. I'd suspect most MM force fields wouldn't succeed in this respect. Polarizable models are likely to fare better.
That does not mean, of course, that value cannot be obtained from doing simulations of graphene, fullerene, etc. People do such things all the time in various contexts.
Thank's sir for your valuable words,but is there a way in GROMACS to include quadrupole-charge interaction?
Or is there a standard to way to mimic quadrupole moment using partial charge?
The quadrupole moment arises as a function of force field parameters. It's not something you can toggle on or off. It's also not something you can mimic; either the force field succeeds in reproducing this physical quantity, or it does not.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials
- Nanomaterials