,I want to simulate graphene oxide with charmm force field. hydroxyl
and epoxy group was attached to graphene randomly distributed in the
sheet. and Graphene edges is sp2 . I have not force field parameter
for epoxy or hydroxyl or ... for my GO. and i do not now that which
atom type from charmm parameter is correct for this GO.
I saw that you used charmm parameter for GO in this
this is a question that you should post in the charmm forums to get
answers from the charmm experts. this has next to nothing to do with
LAMMPS. it is a force field question.
axel.