chlb_cgenff.psf 4.24 KB
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PSF EXT CMAP CHEQ XPLOR

         3 !NTITLE
* 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 !NATOM
         1 CHLB     1        CHLB     C1       CG2R61  -0.100000       12.0110           0   0.00000     -0.301140E-02
         2 CHLB     1        CHLB     H1       HGR62    0.150000       1.00800           0   0.00000     -0.301140E-02
         3 CHLB     1        CHLB     C2       CG2R61  -0.115000       12.0110           0   0.00000     -0.301140E-02
         4 CHLB     1        CHLB     H2       HGR61    0.115000       1.00800           0   0.00000     -0.301140E-02
         5 CHLB     1        CHLB     C3       CG2R61  -0.115000       12.0110           0   0.00000     -0.301140E-02
         6 CHLB     1        CHLB     H3       HGR61    0.115000       1.00800           0   0.00000     -0.301140E-02
         7 CHLB     1        CHLB     C4       CG2R61  -0.115000       12.0110           0   0.00000     -0.301140E-02
         8 CHLB     1        CHLB     H4       HGR61    0.115000       1.00800           0   0.00000     -0.301140E-02
         9 CHLB     1        CHLB     C5       CG2R61  -0.100000       12.0110           0   0.00000     -0.301140E-02
        10 CHLB     1        CHLB     H5       HGR62    0.150000       1.00800           0   0.00000     -0.301140E-02
        11 CHLB     1        CHLB     C6       CG2R61   0.600000E-01   12.0110           0   0.00000     -0.301140E-02
        12 CHLB     1        CHLB     CL       CLGR1   -0.210000       35.4530           0   0.00000     -0.301140E-02
        13 CHLB     1        CHLB     LP       LPH      0.500000E-01   0.00000          -1   0.00000     -0.301140E-02

        13 !NBOND: bonds
         1         2         1         3         3         4         3         5
         5         6         5         7         7         8         7         9
         9        10         9        11        11         1        11        12
        12        13

        18 !NTHETA: angles
         2         1         3         2         1        11         3         1        11
         1         3         4         1         3         5         4         3         5
         3         5         6         3         5         7         6         5         7
         5         7         8         5         7         9         8         7         9
         7         9        10         7         9        11        10         9        11
         1        11         9         1        11        12         9        11        12

        24 !NPHI: dihedrals
         1         3         5         6         1         3         5         7
         1        11         9         7         1        11         9        10
         2         1         3         4         2         1         3         5
         2         1        11         9         2         1        11        12
         3         1        11         9         3         1        11        12
         3         5         7         8         3         5         7         9
         4         3         1        11         4         3         5         6
         4         3         5         7         5         3         1        11
         5         7         9        10         5         7         9        11
         6         5         7         8         6         5         7         9
         7         9        11        12         8         7         9        10
         8         7         9        11        10         9        11        12

         0 !NIMPHI: impropers


         0 !NDON: donors


         0 !NACC: acceptors


         0 !NNB

         0         0         0         0         0         0         0         0
         0         0         0         0         0

         1         0 !NGRP NST2
         0         1         0

         1 !MOLNT
         1         1         1         1         1         1         1         1
         1         1         1         1         1

         1         3 !NUMLP NUMLPH
         2         1   F   1.64000       0.00000       0.00000    
        13        12        11

         0 !NCRTERM: cross-terms