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47 lines
1.2 KiB
Text
47 lines
1.2 KiB
Text
# SPC/E water
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# H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987)
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# https://doi.org/10.1021/j100308a038
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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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&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] 109.47
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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] 1.000
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&END BOND
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&CHARGE
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ATOM OW
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CHARGE -0.8476
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&END CHARGE
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&CHARGE
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ATOM HW
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CHARGE +0.4238
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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 [kJmol] 0.65016958
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SIGMA [Angstrom] 3.16555789
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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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