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Andreas Krämer's avatar
added broken tests for issue #2353  
Andreas Krämer committed
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* PRM File generated from CGenFF STR
*

ATOMS
MASS  -1  NG2S3    14.00700 ! CGENFF_PRM
MASS  -1  CG2R61   12.01100 ! CGENFF_PRM
MASS  -1  CG2RC0   12.01100 ! CGENFF_PRM
MASS  -1  NG2R50   14.00700 ! CGENFF_PRM
MASS  -1  CG2R53   12.01100 ! CGENFF_PRM
MASS  -1  NG2R51   14.00700 ! CGENFF_PRM
MASS  -1  HGP4      1.00800 ! CGENFF_PRM
MASS  -1  HGR61     1.00800 ! CGENFF_PRM
MASS  -1  HGR52     1.00800 ! CGENFF_PRM

BONDS
CG2R53 NG2R50  400.000    1.3200 ! CGENFF_PRM
CG2R53 NG2R51  320.000    1.3740 ! CGENFF_PRM
CG2R53 HGR52   340.000    1.0900 ! CGENFF_PRM
CG2R61 CG2R61  305.000    1.3750 ! CGENFF_PRM
CG2R61 CG2RC0  300.000    1.3600 ! CGENFF_PRM
CG2R61 NG2R51  400.000    1.4200 ! CGENFF_PRM
CG2R61 NG2S3   400.000    1.3900 ! CGENFF_PRM
CG2R61 HGR61   340.000    1.0800 ! CGENFF_PRM
CG2RC0 CG2RC0  360.000    1.3850 ! CGENFF_PRM
CG2RC0 NG2R50  310.000    1.3650 ! CGENFF_PRM
CG2RC0 NG2R51  300.000    1.3750 ! CGENFF_PRM
NG2S3  HGP4    488.000    1.0000 ! CGENFF_PRM

ANGLES
NG2R50 CG2R53 NG2R51  100.000   113.0000 ! CGENFF_PRM
NG2R50 CG2R53 HGR52    39.000   124.8000 ! CGENFF_PRM
NG2R51 CG2R53 HGR52    40.000   122.2000 ! CGENFF_PRM
CG2R61 CG2R61 CG2R61   40.000   120.0000    35.000   2.4162 ! CGENFF_PRM
CG2R61 CG2R61 CG2RC0   50.000   120.0000 ! CGENFF_PRM
CG2R61 CG2R61 NG2R51   60.000   121.0000 ! CGENFF_PRM
CG2R61 CG2R61 NG2S3    60.000   121.0000 ! CGENFF_PRM
CG2R61 CG2R61 HGR61    30.000   120.0000    22.000   2.1525 ! CGENFF_PRM
CG2RC0 CG2R61 HGR61    30.000   120.0000    22.000   2.1460 ! CGENFF_PRM
CG2R61 CG2RC0 CG2RC0   50.000   120.0000 ! CGENFF_PRM
CG2R61 CG2RC0 NG2R50  130.000   130.0000 ! CGENFF_PRM
CG2R61 CG2RC0 NG2R51  130.000   132.6000 ! CGENFF_PRM
CG2RC0 CG2RC0 NG2R50  100.000   110.0000 ! CGENFF_PRM
CG2RC0 CG2RC0 NG2R51  100.000   105.7000 ! CGENFF_PRM
CG2R53 NG2R50 CG2RC0  120.000   103.8000 ! CGENFF_PRM
CG2R53 NG2R51 CG2R61   40.000   127.0000 ! PENALTY= 2.5
CG2R53 NG2R51 CG2RC0  100.000   107.2000 ! CGENFF_PRM
CG2R61 NG2R51 CG2RC0   40.000   127.0000 ! PENALTY= 1.0
CG2R61 NG2S3  HGP4     60.000   111.6000 ! CGENFF_PRM
HGP4   NG2S3  HGP4     31.000   117.0000 ! CGENFF_PRM

DIHEDRALS
NG2R51 CG2R53 NG2R50 CG2RC0   14.0000  2  180.00 ! CGENFF_PRM
HGR52  CG2R53 NG2R50 CG2RC0    5.2000  2  180.00 ! CGENFF_PRM
NG2R50 CG2R53 NG2R51 CG2R61    6.0000  2  180.00 ! PENALTY= 47.5
NG2R50 CG2R53 NG2R51 CG2RC0    6.0000  2  180.00 ! CGENFF_PRM
HGR52  CG2R53 NG2R51 CG2R61    0.0000  2  180.00 ! PENALTY= 32.0
HGR52  CG2R53 NG2R51 CG2RC0    5.6000  2  180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2R61 CG2R61    3.1000  2  180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2R61 CG2RC0    3.0000  2  180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2R61 NG2R51    5.0000  2  180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2R61 NG2S3     5.0000  2  180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2R61 HGR61     4.2000  2  180.00 ! CGENFF_PRM
CG2RC0 CG2R61 CG2R61 NG2S3     5.0000  2  180.00 ! PENALTY= 1.5
CG2RC0 CG2R61 CG2R61 HGR61     3.0000  2  180.00 ! CGENFF_PRM
NG2R51 CG2R61 CG2R61 HGR61     2.4000  2  180.00 ! CGENFF_PRM
NG2S3  CG2R61 CG2R61 HGR61     2.4000  2  180.00 ! CGENFF_PRM
HGR61  CG2R61 CG2R61 HGR61     2.4000  2  180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2RC0 CG2RC0    3.0000  2  180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2RC0 NG2R50    1.5000  2  180.00 ! CGENFF_PRM
CG2R61 CG2R61 CG2RC0 NG2R51    3.0000  2  180.00 ! CGENFF_PRM
HGR61  CG2R61 CG2RC0 CG2RC0    3.0000  2  180.00 ! CGENFF_PRM
HGR61  CG2R61 CG2RC0 NG2R50    0.8000  2  180.00 ! CGENFF_PRM
HGR61  CG2R61 CG2RC0 NG2R51    3.0000  2  180.00 ! CGENFF_PRM
CG2R61 CG2R61 NG2R51 CG2R53    0.2000  1    0.00 ! PENALTY= 2.5
CG2R61 CG2R61 NG2R51 CG2R53    1.1000  2  180.00 ! PENALTY= 2.5
CG2R61 CG2R61 NG2R51 CG2R53    0.6000  3    0.00 ! PENALTY= 2.5
CG2R61 CG2R61 NG2R51 CG2RC0    0.2000  1    0.00 ! PENALTY= 1.0
CG2R61 CG2R61 NG2R51 CG2RC0    1.1000  2  180.00 ! PENALTY= 1.0
CG2R61 CG2R61 NG2R51 CG2RC0    0.6000  3    0.00 ! PENALTY= 1.0
CG2R61 CG2R61 NG2S3  HGP4      1.3500  2  180.00 ! CGENFF_PRM
CG2R61 CG2RC0 CG2RC0 CG2R61    3.0000  2  180.00 ! CGENFF_PRM
CG2R61 CG2RC0 CG2RC0 NG2R50    1.5000  2  180.00 ! CGENFF_PRM
CG2R61 CG2RC0 CG2RC0 NG2R51    1.5000  2  180.00 ! CGENFF_PRM
NG2R50 CG2RC0 CG2RC0 NG2R51   10.0000  2  180.00 ! CGENFF_PRM
CG2R61 CG2RC0 NG2R50 CG2R53   15.0000  2  180.00 ! CGENFF_PRM
CG2RC0 CG2RC0 NG2R50 CG2R53    6.0000  2  180.00 ! CGENFF_PRM
CG2R61 CG2RC0 NG2R51 CG2R53   19.0000  2  180.00 ! CGENFF_PRM
CG2R61 CG2RC0 NG2R51 CG2R61    0.5000  2  180.00 ! PENALTY= 47.5
CG2RC0 CG2RC0 NG2R51 CG2R53    6.0000  2  180.00 ! CGENFF_PRM
CG2RC0 CG2RC0 NG2R51 CG2R61    1.5000  2  180.00 ! PENALTY= 49.0

IMPROPERS
NG2S3  HGP4   HGP4   CG2R61   -2.5000  0    0.00 ! CGENFF_PRM

NONBONDED nbxmod  5 atom cdiel fshift vatom vdistance vfswitch -
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
NG2S3   0.0      -0.2000   1.8500 ! CGENFF_PRM
CG2R61  0.0      -0.0700   1.9924 ! CGENFF_PRM
CG2RC0  0.0      -0.0990   1.8600 ! CGENFF_PRM
NG2R50  0.0      -0.2000   1.8500 ! CGENFF_PRM
CG2R53  0.0      -0.0200   2.2000 ! CGENFF_PRM
NG2R51  0.0      -0.2000   1.8500 ! CGENFF_PRM
HGP4    0.0      -0.0460   0.2245 ! CGENFF_PRM
HGR61   0.0      -0.0300   1.3582 ! CGENFF_PRM
HGR52   0.0      -0.0460   0.9000 ! CGENFF_PRM

NBFIX

HBOND CUTHB 0.5

END