forked from lijiext/lammps
53 lines
1.4 KiB
Plaintext
53 lines
1.4 KiB
Plaintext
# file "spce.lt"
|
|
#
|
|
# H1 H2
|
|
# \ /
|
|
# O
|
|
|
|
SPCE {
|
|
|
|
write_once("In Init") {
|
|
# -- Default styles (for solo "SPCE" water) --
|
|
units real
|
|
atom_style full
|
|
# (Hybrid force fields were not necessary but are used for portability.)
|
|
pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
|
|
bond_style hybrid harmonic
|
|
angle_style hybrid harmonic
|
|
kspace_style pppm 0.0001
|
|
pair_modify mix arithmetic
|
|
}
|
|
|
|
write("Data Atoms") {
|
|
$atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000
|
|
$atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590
|
|
$atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590
|
|
}
|
|
|
|
write_once("Data Masses") {
|
|
@atom:O 15.9994
|
|
@atom:H 1.008
|
|
}
|
|
|
|
write("Data Bonds") {
|
|
$bond:OH1 @bond:OH $atom:O $atom:H1
|
|
$bond:OH2 @bond:OH $atom:O $atom:H2
|
|
}
|
|
|
|
write("Data Angles") {
|
|
$angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
|
|
}
|
|
|
|
write_once("In Settings") {
|
|
bond_coeff @bond:OH harmonic 200.0 1.0
|
|
angle_coeff @angle:HOH harmonic 200.0 109.47
|
|
pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166
|
|
pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058
|
|
group spce type @atom:O @atom:H
|
|
fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
|
|
# (Remember to "unfix" fSHAKE during minimization.)
|
|
}
|
|
|
|
} # end of definition of "SPCE" water molecule type
|
|
|