[lammps-users] Special bonds setting for DREIDING Force Field


I read from the documentation that you can set the " special bonds" if you
use AMBER or CHARMM force fields. I am planning to use DREIDING ff with PPPM
(both NVT and NPT ensemble) and I don't know what values are the parameters
for the special bonds command. I suspect it is the same with CHARMM but I
need to know for sure what it is. I've been googling this subject and been
looking for journals but to no avail. I would appreciate help in this


I don't know the Dreiding rules either. You might look at Marcus
Martin's Towhee WWW site - he has info on a zillion potentials.
Failing that he could probably answer an email question on it.


Hi Jan-Michael,

For dreiding, exclude 1-2 and 1-3 and take 1-4 fully:
special_bonds 0.0 0.0 1.0