Currently, only a four-point model for long-range Coulombics is -implemented via the LAMMPS pair style -lj/cut/coul/long/tip4p. A cutoff version may be added -the future. For both models, the bond lengths and bond angles should -be held fixed using the fix shake command. +
A TIP4P model is run with LAMMPS using two commands: +
+ +Note that only a TIP4P model with long-range Coulombics is currently +implemented. A cutoff version may be added in the future. for both +models, the bond lengths and bond angles should be held fixed using +the fix shake command.
These are the additional parameters (in real units) to set for O and H atoms and the water molecule to run a rigid TIP4P model with a cutoff diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt index 50c24d8b89..923153d816 100644 --- a/doc/Section_howto.txt +++ b/doc/Section_howto.txt @@ -491,11 +491,15 @@ This site M is located at a fixed distance away from the oxygen along the bisector of the HOH bond angle. A bond style of {harmonic} and an angle style of {harmonic} or {charmm} should also be used. -Currently, only a four-point model for long-range Coulombics is -implemented via the LAMMPS "pair style -lj/cut/coul/long/tip4p"_pair_lj.html. A cutoff version may be added -the future. For both models, the bond lengths and bond angles should -be held fixed using the "fix shake"_fix_shake.html command. +A TIP4P model is run with LAMMPS using two commands: + +"pair_style lj/cut/coul/long/tip4p"_pair_lj.html +"kspace_style pppm/tip4p"_kspace_style.html :ul + +Note that only a TIP4P model with long-range Coulombics is currently +implemented. A cutoff version may be added in the future. for both +models, the bond lengths and bond angles should be held fixed using +the "fix shake"_fix_shake.html command. These are the additional parameters (in real units) to set for O and H atoms and the water molecule to run a rigid TIP4P model with a cutoff