Hello all,
I would like to run a system containing tip4p waters and a non orthogonal substrate in a triclinic box. However, from the LAMMPS documentation I believe that tip4p must be run with the kspace style “kspace_style pppm/tip4p” while for a non orthogonal box the kspace style must be “kspace_style ewald/n”. Is there a way to run tip4p with a non orthogonal box?
Thanks in advance!
Stephanie
The problem is we don't know how to do PPPM for non-orthog boxes.
You can use kspace_style ewald/n in this mode. So there would
need to be a ewald/n/tip4p variant to do the extra things that pppm/tip4p
does with the added charge site per water.
So the short answer is there is no way to do this currently in LAMMPS
w/out code modifications.
Steve
The problem is we don't know how to do PPPM for non-orthog boxes.
You can use kspace_style ewald/n in this mode. So there would
need to be a ewald/n/tip4p variant to do the extra things that pppm/tip4p
does with the added charge site per water.So the short answer is there is no way to do this currently in LAMMPS
w/out code modifications.
how about using fix rigid in "molecule" mode?
it may not be as efficient, but then again
using plain ewald is going to cost dearly in the
first place, so using fix rigid may not be that
much of a concern.
axel.