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