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51 lines
1.5 KiB
Text
51 lines
1.5 KiB
Text
# TIP3P water
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# M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000)
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# https://doi.org/10.1063/1.481505
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# Note: This force field requires a correpsonding &G3X3 constraint section
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# in &MOTION / &CONSTRAINT
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# Alternatively, an unconstrained flexible variant of this force field can be defined
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# by setting the K parameters in the sections &BEND and &BOND to non-zero values, e.g.
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# see the file TIP3P_FLEXIBLE.sec.
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# Usage examples can be found in the folder cp2k/tests/Fist/regtest-water/.
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&FORCEFIELD
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&BEND
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ATOMS HW OW HW
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K [kcalmol*rad^-2] 0.0
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KIND harmonic
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THETA0 [deg] 104.52
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&END BEND
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&BOND
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ATOMS OW HW
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K [kcalmol*Angstrom^-2] 0.0
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KIND harmonic
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R0 [Angstrom] 0.9572
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&END BOND
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&CHARGE
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ATOM OW
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CHARGE -0.834
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&END CHARGE
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&CHARGE
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ATOM HW
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CHARGE +0.417
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&END CHARGE
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&NONBONDED
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&LENNARD-JONES
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ATOMS HW HW
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EPSILON [kcalmol] 0.0
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SIGMA [Angstrom] 1.0
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RCUT [Angstrom] 12.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS OW HW
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EPSILON [kcalmol] 0.0
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SIGMA [Angstrom] 1.0
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RCUT [Angstrom] 12.0
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&END LENNARD-JONES
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&LENNARD-JONES
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ATOMS OW OW
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EPSILON [kcalmol] 0.1521
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SIGMA [Angstrom] 3.15061
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RCUT [Angstrom] 12.0
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&END LENNARD-JONES
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&END NONBONDED
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&END FORCEFIELD
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