I am trying to use LAMMPS on water, my problem is the density!!
I could not have any configuration with the density 1.0. I was getting
values around 1.057+/-0.03.
I would appreciate if you look at my input file and tell me if I am doing
something wrong.
First, I am using the minimization for some timesteps.
Mohammed
sim1_water1.in (1.28 KB)
I am trying to use LAMMPS on water, my problem is the density!!
I could not have any configuration with the density 1.0. I was getting
values around 1.057+/-0.03.
I would appreciate if you look at my input file and tell me if I am doing
something wrong.
you seem to be using the TIP3P variant used by CHARMM
(which is called TIPS2, if i remember correctly).
i suggest you look up the paper describing this model and
what the "native" density of it is. simple water potentials are
_so_ simple that one has to make compromises as to which
bulk water properties are represented well and which are not.
cheers,
axel.