TIP4P hydrogen has incorrect atom type

Dear all,

I have in my system tip4p water model and some biomolecules. To describe coulombic (and LJ) interaction between atoms in water i used lj/cut/tip4p/long and coulombic (and LJ) interaction between atoms in biomolecules and between water and biomolecules lj/cut/coul/long. In this situation, can i use kspace_stype pppm/tip4p?
when in use kspace_stype pppm/tip4p i got an error: TIP4P hydrogen has incorrect atom type. please help.

pair_style hybrid lj/cut/tip4p/long 7 3 5 5 0.15 8.5 lj/cut/coul/long 8.5
read_data configuration.data

pair_coeff 3 3 lj/cut/tip4p/long 0.00 0.000
pair_coeff 7 7 lj/cut/tip4p/long 0.1554 3.1656
pair_coeff 3 7 lj/cut/tip4p/long 0.00 0.000

pair_coeff 1 1 lj/cut/coul/long 0.1050 3.7500
pair_coeff 1 2 lj/cut/coul/long 0.0832 3.5000
pair_coeff 1 3 lj/cut/coul/long 0.0000 1.8750
pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8750
pair_coeff 1 5 lj/cut/coul/long 0.0561 3.1250
pair_coeff 1 6 lj/cut/coul/long 0.1336 3.5000
pair_coeff 1 7 lj/cut/coul/long 0.1264 3.4503
pair_coeff 1 8 lj/cut/coul/long 0.1485 3.3550

pair_coeff 2 2 lj/cut/coul/long 0.0660 3.2500
pair_coeff 2 3 lj/cut/coul/long 0.0000 1.6250
pair_coeff 2 4 lj/cut/coul/long 0.0000 1.6250
pair_coeff 2 5 lj/cut/coul/long 0.0445 2.8750
pair_coeff 2 6 lj/cut/coul/long 0.1059 3.2500
pair_coeff 2 7 lj/cut/coul/long 0.1002 3.2003
pair_coeff 2 8 lj/cut/coul/long 0.1177 3.1050

pair_coeff 3 4 lj/cut/coul/long 0.0000 0.0000
pair_coeff 3 5 lj/cut/coul/long 0.0000 1.2500
pair_coeff 3 6 lj/cut/coul/long 0.0000 1.6250
pair_coeff 3 8 lj/cut/coul/long 0.0000 1.4800

pair_coeff 4 4 lj/cut/coul/long 0.0000 0.0000
pair_coeff 4 5 lj/cut/coul/long 0.0000 1.2500
pair_coeff 4 6 lj/cut/coul/long 0.0000 1.6250
pair_coeff 4 7 lj/cut/coul/long 0.0000 1.5753
pair_coeff 4 8 lj/cut/coul/long 0.0000 1.4800

pair_coeff 5 5 lj/cut/coul/long 0.0300 2.5000
pair_coeff 5 6 lj/cut/coul/long 0.0714 2.8750
pair_coeff 5 7 lj/cut/coul/long 0.0675 2.8253
pair_coeff 5 8 lj/cut/coul/long 0.0794 2.7300

pair_coeff 6 6 lj/cut/coul/long 0.1700 3.2500
pair_coeff 6 7 lj/cut/coul/long 0.1608 3.2003
pair_coeff 6 8 lj/cut/coul/long 0.1889 3.1050

pair_coeff 7 8 lj/cut/coul/long 0.1787 3.0553

pair_coeff 8 8 lj/cut/coul/long 0.21 2.96

kspace_style pppm/tip4p 1.0e-4

Thanks in advance.
Yasti

Dear all,

I have in my system tip4p water model and some biomolecules. To describe
coulombic (and LJ) interaction between atoms in water i used *lj/cut/tip4p/long
* and coulombic (and LJ) interaction between atoms in biomolecules and
between water and biomolecules *lj/cut/coul/long*. In this situation,
can i use *kspace_stype pppm/tip4p*?
when in use kspace_stype pppm/tip4p i got an error: *TIP4P hydrogen has
incorrect atom type. *please help.

​first of all, for this kind of system there is *no reason* to use
pair_style hybrid. you can use lj/cut/tip4p/long for *all* atoms.
please see the documentation of lj/cut/tip4p/long for details.

you *must* use pppm/tip4p for any system with a .../tip4p/long pair style.
the error message​ you quote has nothing to do with that, but rather that
your input apparently doesn't follow the requirements for tip4p. here is a
quote from the lj/cut/tip4p/long docs:

Note

For each TIP4P water molecule in your system, the atom IDs for the O and 2
H atoms must be consecutive, with the O atom first. This is to enable
LAMMPS to “find” the 2 H atoms associated with each O atom. For example, if
the atom ID of an O atom in a TIP4P water molecule is 500, then its 2 H
atoms must have IDs 501 and 502.

if this condition is not met, you get the error message, you've seen.

axel.