This potential is applied to water molecules, using TIP4P geometry and trying to consider electrical dipoles.
I started from the pair style lj/cut/coulomb/long/tip4p, because I want to similar features of this potential: cut range and tip4p geometry. However, after I have compiled this new potential, named kw/tip4p, and tried to run a small simulation, Lammps points the following error message:
"ERROR: KSpace style is incompatible with Pair style (pppm.cpp:168)"
I tried to use or not the kspace_style options, but the errors are similar. It is clear that there is an inconsistency between the files (.cpp and .h) which I implemented and the Lammps program.
As I am beginner developer, I would appreciate if anyone could give me a direction to correct my files (for example, how to do the integration between the pair_style and kspace). If anyone wants to help, I can send my files and my input for test.
The TIP4P potential in LAMMPS has a "long" in
the name, which means it must be used with a KSpace
solver like PPPM. If the potential has TIP4P properties
the PPPM solver also needs to extract some addtitional
values from the pair style to do the PPPM correctl
for the fictitious charge. Presumably for a dipole
system, you also need long-range dipolar terms. Your
email doesn't clarify which of these issues are important
for your new potential, so I think you need to dig deeper
into how LAMMPS implements TIP4P.
This potential is applied to water molecules, using TIP4P geometry and
trying to consider electrical dipoles.
I started from the pair style lj/cut/coulomb/long/tip4p, because I
want to similar features of this potential: cut range and tip4p
geometry. However, after I have compiled this new potential, named
kw/tip4p, and tried to run a small simulation, Lammps points the
following error message:
"ERROR: KSpace style is incompatible with Pair style (pppm.cpp:168)"
I tried to use or not the kspace_style options, but the errors are
similar. It is clear that there is an inconsistency between the files
(.cpp and .h) which I implemented and the Lammps program.
As I am beginner developer, I would appreciate if anyone could give me
a direction to correct my files (for example, how to do the integration
between the pair_style and kspace). If anyone wants to help, I can send
my files and my input for test.
before doing the version with long-range electrostatics support.
i would suggest that you first implement a plain tip4p with
coulomb cutoff (others have been asking for it, so it won't
be a wasted effort) and then add your dipolar terms on top
of that. only then, i would start worrying about long-range
electrostatics and implementing a version that is compatible
with pppm (or write a version of pppm with support for dipoles).