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chlb_cgenff.crd 1.95 KB
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huangj's avatar
Update the cgenff parameters files in tests/systems from version 3.1 to 4.1  
huangj committed
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* GENERATE CPD ACCORDING TO IC TABLES IN FF
* USAGE: RUNCHM READ RESNAME= SEED= FF= ARHL=
*  DATE:     6/14/19     14:22:39      CREATED BY USER: xu
*
        13  EXT
         1         1  CHLB      C1              1.3878616207       -0.0212925645        0.0000000000  CHLB      1              -0.1000000000
         2         1  CHLB      H1              1.9158187876       -0.9626017904        0.0000000000  CHLB      1               0.1500000000
         3         1  CHLB      C2              2.0909297432        1.1920897951       -0.0000000000  CHLB      1              -0.1150000000
         4         1  CHLB      H2              3.1713458379        1.1910776735       -0.0000000000  CHLB      1               0.1150000000
         5         1  CHLB      C3              1.3891041046        2.4061558141       -0.0000000000  CHLB      1              -0.1150000000
         6         1  CHLB      H3              1.9293927824        3.3420080347       -0.0000000000  CHLB      1               0.1150000000
         7         1  CHLB      C4             -0.0132207406        2.4068634907       -0.0000000000  CHLB      1              -0.1150000000
         8         1  CHLB      H4             -0.5543440865        3.3420028049       -0.0000000000  CHLB      1               0.1150000000
         9         1  CHLB      C5             -0.7124562630        1.1912684987        0.0000000000  CHLB      1              -0.1000000000
        10         1  CHLB      H5             -1.7916319741        1.1777934579        0.0000000000  CHLB      1               0.1500000000
        11         1  CHLB      C6             -0.0118030037       -0.0204026447        0.0000000000  CHLB      1               0.0600000000
        12         1  CHLB      CL             -0.8809968380       -1.5259625634        0.0000000000  CHLB      1              -0.2100000000
        13         1  CHLB      LP             -1.7009674118       -2.9462612145        0.0000000000  CHLB      1               0.0500000000