Hi
Is is possible to set up special bonds for only a subset of atoms? I want to use special bonds on one molecule, but not the rest of my system. If so what would the syntax be?
If that is not possible is it possible to the reverse. set up a bonded angle and bond potential for non-bonded atoms?
thanks very much
matthew
hi matthew,
Hi
Is is possible to set up special bonds for only a subset of atoms? I want to use special bonds on one molecule, but not the rest of my system. If so what would the syntax be?
no, that is not possible.
If that is not possible is it possible to the reverse. set up a bonded angle and bond potential for non-bonded atoms?
not quite. atoms are either bonded or not.
what you could do is to program a custom bond/angle style
that includes the non-bonded terms that have been excluded due
to the special bonds settings. you have to be very careful to not
double count the interactions with the angles, though...
it would be very interesting to know for what kind of a compound
you want to have bonded interactions _and_ non-bonded. that is
very unusual.
cheers,
axel.