Hi, Axel,
Thanks for you reply.
After adding mass command for the extra 2 atom type, the ERROR is solved
but comes another.1.
set kspace_style to ewald will result in “ERROR: KSpace style is
incompatible with Pair style (../kspace.cpp:201)”
I guess ewald is conflicted with the TIP4P long water model.
yes, there is no TIP4P version of the ewald kspace style. that doesn't
mean, you cannot use TIP4P, you would just have to enter it as a 4-site
rigid object and use fix rigid/small instead of fix shake (or fix rattle).
1.
set kspace_style pppm/tip4p will result in “ERROR: Bad TIP4P angle
type for PPPM/TIP4P (../pppm.cpp:266)”
It seems like other pair styles is incompatible to pppm/tip4p
no. your input is bad. your pair style command has:
lj/cut/tip4p/long 9 10 9 16
i.e. the OH bond type in tip4p is set to 9 and the angle type to 16, but
you have only 5 bond types and 4 angle types.
Besides, if two molecules are dedined in different angle_style (just like
what I did in the script below), can lammps calculate the interaction
between them properly?
interactions *between* molecules are determined by the pair style. the
angle style only applies to interactions *within* a molecule for the exact
angles that are defined in the data file.
axel.