* Force Field Parameter File. * BOND os c6 0.00 0.000 !ATTN, need revision os c6 0.00 0.000 cc os 386.10 1.362 ho oh 371.40 0.973 oh c6 0.00 0.000 c3 oh 316.70 1.423 cd os 386.10 1.362 ca os 376.60 1.370 c o 637.70 1.218 ca oh 384.00 1.364 c6 c6 0.00 0.000 c6 h1 0.00 0.000 c3 h1 330.60 1.097 cc cd 500.90 1.373 c cc 371.00 1.468 ca cd 385.10 1.456 c ca 345.90 1.491 ca ca 461.10 1.398 ca ha 345.80 1.086 ANGLE os c6 c6 0.000 0.000 os c6 h2 0.000 0.000 os cc cd 70.100 120.300 os cc c 67.900 119.260 oh c6 c6 0.000 0.000 oh c6 h1 0.000 0.000 oh c3 h1 50.900 110.260 os cd cc 70.100 120.300 os cd ca 69.500 114.750 os ca ca 69.600 119.200 o c cc 69.100 123.930 o c ca 68.700 122.600 oh ca ca 69.500 119.900 c6 c6 c6 0.000 0.000 c6 c6 h1 0.000 0.000 c6 oh ho 0.000 0.000 c6 c3 h1 0.000 0.000 c3 oh ho 47.400 107.260 cc cd ca 67.600 113.510 cc c ca 64.100 116.000 cd os ca 65.500 113.080 cd cc c 65.100 121.350 cd ca ca 65.000 120.790 c ca ca 64.300 120.330 ca ca ca 66.600 120.020 ca ca ha 48.200 119.880 ca oh ho 49.000 108.580 h1 c3 h1 39.200 108.460 DIHEDRAL c6 os c6 c6 -nan 0 0.0 c6 os cc cd 1.050 2 180.0 ! same as X c2 os X c6 os cc c 1.050 2 180.0 ! same as X c2 os X ho oh c6 c6 -nan 0 0.0 ho oh c6 h1 -nan 0 0.0 X c3 oh X 0.167 3 0.0 ca os cd cc 1.050 2 180.0 ! same as X c2 os X ca os cd ca 1.050 2 180.0 ! same as X c2 os X X ca os X 0.900 2 180.0 X ca oh X 0.900 2 180.0 c6 c6 c6 oh -nan 0 0.0 h1 c6 c6 oh -nan 0 0.0 h1 c6 c6 c6 -nan 0 0.0 oh c6 c6 oh -nan 0 0.0 c6 c6 c6 c6 -nan 0 0.0 h1 c6 c6 h1 -nan 0 0.0 oh c6 c6 os -nan 0 0.0 c6 c6 c6 os -nan 0 0.0 h1 c6 c6 os -nan 0 0.0 os c6 c3 h1 -nan 0 0.0 c6 c6 c3 h1 -nan 0 0.0 h1 c6 c3 h1 -nan 0 0.0 X cc cd X 4.000 2 180.0 X c cc X 2.875 2 180.0 os cd ca ca 0.700 2 180.0 ! same as X c2 ca X cc cd ca ca 0.700 2 180.0 ! same as X c2 ca X X c ca X 1.000 2 180.0 X ca ca X 3.625 2 180.0 IMPHI c cd cc os 1.100 2 180.0 ! Using default value ca cc cd os 1.100 2 180.0 ! Using default value X X c o 10.500 2 180.0 c ca ca ca 1.100 2 180.0 ! Using default value ca ca ca os 1.100 2 180.0 ! Using default value ca ca ca cd 1.100 2 180.0 ! Using default value ca ca ca oh 1.100 2 180.0 ! Using default value X X ca ha 1.100 2 180.0 NONBONDED NBXMOD 5 GROUP SWITCH CDIEL - CUTNB 14.0 CTOFNB 12.0 CTONNB 10.0 EPS 1.0 E14FAC 0.83333333 WMIN 1.4 ! Emin Rmin/2 Emin/2 Rmin (for 1-4's) ! (kcal/mol) (A) os 0.00 -0.1700 1.6837 0.00 -0.0850 1.6837 oh 0.00 -0.2104 1.7210 0.00 -0.1052 1.7210 o 0.00 -0.2100 1.6612 0.00 -0.1050 1.6612 c6 0.00 0.0000 0.0000 0.00 0.0000 0.0000 c6 0.00 -0.0000 0.0000 0.00 -0.0000 0.0000 c3 0.00 -0.1094 1.9080 0.00 -0.0547 1.9080 cc 0.00 -0.0860 1.9080 0.00 -0.0430 1.9080 cd 0.00 -0.0860 1.9080 0.00 -0.0430 1.9080 c 0.00 -0.0860 1.9080 0.00 -0.0430 1.9080 ca 0.00 -0.0860 1.9080 0.00 -0.0430 1.9080 h1 0.00 -0.0157 1.3870 0.00 -0.0078 1.3870 h2 0.00 -0.0157 1.2870 0.00 -0.0078 1.2870 ho 0.00 -0.0000 0.0000 0.00 -0.0000 0.0000 ha 0.00 -0.0150 1.4590 0.00 -0.0075 1.4590