mirror of https://gitlab.com/QEF/q-e.git
52 lines
1.3 KiB
Plaintext
52 lines
1.3 KiB
Plaintext
<MOL version="1.0.0">
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<!--
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Copyright (C) 2015 Satomichi Nishihara [nisihara225@gmail.com]
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-->
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<MOL_INFO>
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Simple Point Charge(SPC) model of Water,
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although Lennad-Jones parameters of hydrogen are modified.
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(M.Matsugami et al., J. Chem. Phys. 2014, 140, 104511)
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</MOL_INFO>
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<MOL_HEADER author="S.Nishihara"
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date="13Apr2015"
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comment="SPC(Water)"
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formula="H2O"
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has_charge="T"
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has_lj="T"
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number_of_atoms="3"/>
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<MOL_MASS type="real" size="1" columns="1" UNITS="g/mol">
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18.01528
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</MOL_MASS>
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<MOL_DENSITY type="real" size="1" columns="1" UNITS="g/cm^3">
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0.999972
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</MOL_DENSITY>
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<MOL_ELEMENT type="character" size="3" columns="1" len="5">
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O/h2o
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H/h2o
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H/h2o
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</MOL_ELEMENT>
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<MOL_XYZ type="real" size="9" columns="3" UNITS="angstrom">
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0.00000 0.00000 0.00000
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0.81649 0.57736 0.00000
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-0.81649 0.57736 0.00000
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</MOL_XYZ>
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<MOL_CHARGE type="real" size="3" columns="1">
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-0.8200
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+0.4100
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+0.4100
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</MOL_CHARGE>
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<MOL_LJ>
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<MOL_EPSILON type="real" size="3" columns="1" UNITS="kcal/mol">
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0.1554
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0.0460
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0.0460
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</MOL_EPSILON>
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<MOL_SIGMA type="real" size="3" columns="1" UNITS="angstrom">
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3.1660
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1.0000
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1.0000
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</MOL_SIGMA>
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</MOL_LJ>
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</MOL>
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