mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-26 21:25:19 -04:00
50 lines
1.5 KiB
Text
50 lines
1.5 KiB
Text
# SPC/E water
|
|
# H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987)
|
|
# https://doi.org/10.1021/j100308a038
|
|
# Note: This force field requires a correpsonding &G3X3 constraint section
|
|
# in &MOTION / &CONSTRAINT
|
|
# Alternatively, an unconstrained flexible variant of this force field can be defined
|
|
# by setting the K parameters in the sections &BEND and &BOND to non-zero values.
|
|
# Usage examples can be found in the folder cp2k/tests/Fist/regtest-water/.
|
|
&FORCEFIELD
|
|
&BEND
|
|
ATOMS HW OW HW
|
|
K [kcalmol*rad^-2] 0.0
|
|
KIND harmonic
|
|
THETA0 [deg] 109.47
|
|
&END BEND
|
|
&BOND
|
|
ATOMS OW HW
|
|
K [kcalmol*Angstrom^-2] 0.0
|
|
KIND harmonic
|
|
R0 [Angstrom] 1.000
|
|
&END BOND
|
|
&CHARGE
|
|
ATOM OW
|
|
CHARGE -0.8476
|
|
&END CHARGE
|
|
&CHARGE
|
|
ATOM HW
|
|
CHARGE +0.4238
|
|
&END CHARGE
|
|
&NONBONDED
|
|
&LENNARD-JONES
|
|
ATOMS HW HW
|
|
EPSILON [kcalmol] 0.0
|
|
SIGMA [Angstrom] 1.0
|
|
RCUT [Angstrom] 12.0
|
|
&END LENNARD-JONES
|
|
&LENNARD-JONES
|
|
ATOMS OW HW
|
|
EPSILON [kcalmol] 0.0
|
|
SIGMA [Angstrom] 1.0
|
|
RCUT [Angstrom] 12.0
|
|
&END LENNARD-JONES
|
|
&LENNARD-JONES
|
|
ATOMS OW OW
|
|
EPSILON [kJmol] 0.65016958
|
|
SIGMA [Angstrom] 3.16555789
|
|
RCUT [Angstrom] 12.0
|
|
&END LENNARD-JONES
|
|
&END NONBONDED
|
|
&END FORCEFIELD
|