TIP4P water

Dear Steve and all,

I ran into a small problem (that I solved) when trying to run a simple
example of TIP4P water using LAMMPS (input files enclosed): indeed, it
is not mentioned in the section of the manual relevant to TIP4P water
(http://lammps.sandia.gov/doc/Section_howto.html#howto_8), nor in the
page on tip4p pair style (http://lammps.sandia.gov/doc/pair_lj.html),
that one has to use kspace_style pppm/tip4p. And when I tried to use
kspace_style pppm, the solution was not obvious from the error
message: "Pair style is incompatible with KSpace style". Only by
looking in the source code I found out what was the problem.

Anyway, I think it would be great to mention the need to use
kspace_style pppm/tip4p directly in the howto 8.

Best regards,
Laurent

in.tip4p (1.34 KB)

data.tip4p (13.7 KB)

Done (see below).

Thanks for the suggestion,
Steve