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water_methanol.psf 1.5 KB
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Zheng Gong's avatar
bug fix for constraints and rigidWater in CharmmPsfFile  
Zheng Gong committed
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38 
PSF

       1 !NTITLE
 REMARKS Created by fftool

       9 !NATOM
       1 S    1    SPCE H    Hw     0.423800        1.0080           0        0.0000        0.0000
       2 S    1    SPCE O    Ow    -0.847600       15.9990           0        0.0000        0.0000
       3 S    1    SPCE H    Hw     0.423800        1.0080           0        0.0000        0.0000
       4 S    2    meth C    CTO    0.145000       12.0110           0        0.0000        0.0000
       5 S    2    meth H    H1O    0.040000        1.0080           0        0.0000        0.0000
       6 S    2    meth H    H1O    0.040000        1.0080           0        0.0000        0.0000
       7 S    2    meth H    H1O    0.040000        1.0080           0        0.0000        0.0000
       8 S    2    meth O    OH    -0.683000       15.9990           0        0.0000        0.0000
       9 S    2    meth H    HO     0.418000        1.0080           0        0.0000        0.0000

       7 !NBOND: bonds
       1       2       2       3       4       5       4       6
       4       7       4       8       8       9

       8 !NTHETA: angles
       1       2       3       5       4       6       5       4       7
       5       4       8       6       4       7       6       4       8
       7       4       8       4       8       9

       3 !NPHI: dihedrals
       9       8       4       5       9       8       4       6
       9       8       4       7

       0 !NIMPHI: impropers

       0 !NDON: donors

       0 !NACC: acceptors

       0 !NNB