Hi Lammps users,
regarding cg/cmm package,
In coarse grained model, we need to include special bonds ( for 1-4 interactions),
Now, I want to know, whether pair_style lj/sdk ( implicitly have special bonds) OR
we need to include special bonds explicitly.
Thanks for advance
karteek kumar
Hi Lammps users,
regarding cg/cmm package,
In coarse grained model, we need to include special bonds ( for 1-4
interactions),
huh?
in typical SDK based models, you don't have any dihedrals,
so there are no 1-4 bonded interactions.
Now, I want to know, whether pair_style lj/sdk ( implicitly have special
bonds) OR
i don't understand what you are saying.
there are no "special bonds". the
"special_bonds" command applies to
*non-bonded* interactions and stipulates
whether they should be excluded, included
or scaled. this is mainly to make the
force field construction simpler. for
directly bound pairs and beyond all
one has to worry about are the explicit
bonded terms.
we need to include special bonds explicitly.
again, there is nothing special to include.
you would just request the exclusions as follows:
special_bonds lj/coul 0.0 0.0 1.0
axel.