you are right.
Thank you very much for your concern about my issue.
I used this to set kspace(pppm/tip4p) and pair style(lj/cut/tip4p/long) without calculation errors.
The pair style ljcut/tip4p/long specifies the atomic type and bond angle type of the water molecule,so I am not sure whether it is correct…
Could you please give me some advice?
Another question is,can I really replace the triclinic system with orthogonal cell? How big does a supercell need to be replaced?
you are right.
Thank you very much for your concern about my issue.
I used this to set kspace(pppm/tip4p) and pair style(lj/cut/tip4p/long) without calculation errors.
The *pair style ljcut/tip4p/long* specifies the atomic type and bond angle type of the water molecule,so I am not sure whether it is correct..
what choice of pair style and kspace style is correct depends on your
research and the force field that you are using. besides, LAMMPS
supports the TIP4P variant of pppm for over 2 years now. so you must
be using some outdated LAMMPS version to begin with.
Could you please give me some advice?
Another question is,can I really replace the triclinic system with orthogonal cell? How big does a supercell need to be replaced?
these are all questions, that you should either figure out yourself or
ask your PI or tutor or adviser. i don't have the time to fill out
either function for you. this is not really a LAMMPS issue, but rather
an issue of your lack of training and experience.
axel.