share/top/oplsaa.ff/aminoacids.c.tdb

   1 [ None ]
   2
   3 [ GLY-COO- ]
   4 [ replace ]
   5 CA      CA      opls_284        12.011  -0.02
   6 C       C       opls_271        12.011  0.7
   7 O       O1      opls_272        15.9994 -0.8
   8 OXT     O2      opls_272        15.9994 -0.8
   9 [ add ]
  10 2       8       O       C       CA      N
  11         opls_272        15.9994 -0.8
  12 [ impropers ]
  13 CA      O1      C       O2      improper_O_C_X_Y
  14
  15 [ GLY-ZWITTERION_COO- ]
  16 [ replace ]
  17 CA      CA      opls_298        12.011  0.09
  18 C       C       opls_271        12.011  0.7
  19 O       O1      opls_272        15.9994 -0.8
  20 OXT     O2      opls_272        15.9994 -0.8
  21 [ add ]
  22 2       8       O       C       CA      N
  23         opls_272        15.9994 -0.8
  24 [ impropers ]
  25 CA      O1      C       O2      improper_O_C_X_Y
  26
  27 [ PRO-COO- ]
  28 [ replace ]
  29 CA      CA      opls_285        12.011  -0.09
  30 C       C       opls_271        12.011  0.7
  31 O       O1      opls_272        15.9994 -0.8
  32 OXT     O2      opls_272        15.9994 -0.8
  33 [ add ]
  34 2       8       O       C       CA      N
  35         opls_272        15.9994 -0.8
  36 [ impropers ]
  37 CA      O1      C       O2      improper_O_C_X_Y
  38
  39 [ PRO-ZWITTERION_COO- ]
  40 [ replace ]
  41 CA      CA      opls_246        12.011  0.13
  42 C       C       opls_271        12.011  0.7
  43 O       O1      opls_272        15.9994 -0.8
  44 OXT     O2      opls_272        15.9994 -0.8
  45 [ add ]
  46 2       8       O       C       CA      N
  47         opls_272        15.9994 -0.8
  48 [ impropers ]
  49 CA      O1      C       O2      improper_O_C_X_Y
  50
  51 [ COO- ]
  52 [ replace ]
  53 CA      CA      opls_283        12.011  0.04
  54 C       C       opls_271        12.011  0.7
  55 O       O1      opls_272        15.9994 -0.8
  56 OXT     O2      opls_272        15.9994 -0.8
  57 [ add ]
  58 2       8       O       C       CA      N
  59         opls_272        15.9994 -0.8
  60 [ impropers ]
  61 CA      O1      C       O2      improper_O_C_X_Y
  62
  63 [ ZWITTERION_COO- ]
  64 [ replace ]
  65 CA      CA      opls_299        12.011  0.15
  66 C       C       opls_271        12.011  0.7
  67 O       O1      opls_272        15.9994 -0.8
  68 OXT     O2      opls_272        15.9994 -0.8
  69 [ add ]
  70 2       8       O       C       CA      N
  71         opls_272        15.9994 -0.8
  72 [ impropers ]
  73 CA      O1      C       O2      improper_O_C_X_Y
  74
  75 [ GLY-COOH ]
  76 [ replace ]
  77 C       C       opls_267        12.011  0.52
  78 O       O       opls_268        15.9994 -0.53
  79 OXT     OT      opls_269        15.9994 -0.44
  80 [ add ]
  81 1       2       OT      C       CA      N
  82         opls_269        15.9994 -0.44
  83 1       2       HO      O       C       CA
  84         opls_270        1.008   0.45
  85 [ impropers ]
  86 CA      OT      C       O       improper_O_C_X_Y
  87
  88 [ COOH ]
  89 [ replace ]
  90 C       C       opls_267        12.011  0.52
  91 O       O       opls_268        15.9994 -0.53
  92 OXT     OT      opls_269        15.9994 -0.44
  93 [ add ]
  94 1       2       OT      C       CA      N
  95         opls_269        15.9994 -0.44
  96 1       2       HO      O       C       CA
  97         opls_270        1.008   0.45
  98 [ impropers ]
  99 CA      OT      C       O       improper_O_C_X_Y
 100