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  1. * Toppar stream file generated by
  2. * CHARMM General Force Field (CGenFF) program version 2.5
  3. * For use with CGenFF version 4.6
  4. *
  5.  
  6. read rtf card append
  7. * Topologies generated by
  8. * CHARMM General Force Field (CGenFF) program version 2.5
  9. *
  10. 36 1
  11.  
  12. ! "penalty" is the highest penalty score of the associated parameters.
  13. ! Penalties lower than 10 indicate the analogy is fair; penalties between 10
  14. ! and 50 mean some basic validation is recommended; penalties higher than
  15. ! 50 indicate poor analogy and mandate extensive validation/optimization.
  16.  
  17. RESI CMP 0.000 ! param penalty= 158.000 ; charge penalty= 112.237
  18. GROUP ! CHARGE CH_PENALTY
  19. ATOM P PG0 1.498 ! 112.237
  20. ATOM O1 OG2P1 -0.607 ! 6.690
  21. ATOM O2 OG311 -0.540 ! 10.035
  22. ATOM O3 OG3R60 -0.603 ! 80.243
  23. ATOM C1 CG321 0.074 ! 49.496
  24. ATOM C2 CG3RC1 0.025 ! 72.172
  25. ATOM O4 OG3C51 -0.392 ! 72.277
  26. ATOM C3 CG3RC1 0.212 ! 73.915
  27. ATOM O5 OG3R60 -0.625 ! 99.389
  28. ATOM C4 CG3C51 0.143 ! 16.006
  29. ATOM O6 OG311 -0.653 ! 7.273
  30. ATOM C5 CG3C51 0.099 ! 14.471
  31. ATOM N1 NG2R51 -0.063 ! 6.685
  32. ATOM C6 CG2R53 0.339 ! 0.000
  33. ATOM N2 NG2R50 -0.718 ! 0.000
  34. ATOM C7 CG2RC0 0.280 ! 0.000
  35. ATOM C8 CG2R64 0.463 ! 0.000
  36. ATOM N3 NG2S3 -0.764 ! 0.000
  37. ATOM N4 NG2R62 -0.741 ! 0.000
  38. ATOM C9 CG2R64 0.495 ! 0.000
  39. ATOM N5 NG2R62 -0.751 ! 0.000
  40. ATOM C10 CG2RC0 0.426 ! 0.000
  41. ATOM H1 HGP1 0.420 ! 0.566
  42. ATOM H2 HGA2 0.090 ! 3.052
  43. ATOM H3 HGA2 0.090 ! 3.052
  44. ATOM H4 HGA1 0.090 ! 1.644
  45. ATOM H5 HGA1 0.090 ! 2.721
  46. ATOM H6 HGA1 0.090 ! 1.150
  47. ATOM H7 HGP1 0.420 ! 0.000
  48. ATOM H8 HGA1 0.090 ! 0.200
  49. ATOM H9 HGR52 0.141 ! 0.000
  50. ATOM H10 HGP4 0.377 ! 0.000
  51. ATOM H11 HGP4 0.377 ! 0.000
  52. ATOM H12 HGR62 0.128 ! 0.000
  53.  
  54. BOND C8 N3
  55. BOND C8 N4
  56. BOND C7 C8
  57. BOND N4 C9
  58. BOND N2 C7
  59. BOND C6 N2
  60. BOND C7 C10
  61. BOND C9 N5
  62. BOND N1 C6
  63. BOND N5 C10
  64. BOND N1 C10
  65. BOND C5 N1
  66. BOND O4 C5
  67. BOND C2 O4
  68. BOND C4 C5
  69. BOND C1 C2
  70. BOND O3 C1
  71. BOND C2 C3
  72. BOND C3 C4
  73. BOND C3 O5
  74. BOND C4 O6
  75. BOND P O1
  76. BOND P O3
  77. BOND P O5
  78. BOND P O2
  79. BOND O2 H1
  80. BOND C1 H2
  81. BOND C1 H3
  82. BOND C2 H4
  83. BOND C3 H5
  84. BOND C4 H6
  85. BOND O6 H7
  86. BOND C5 H8
  87. BOND C6 H9
  88. BOND N3 H10
  89. BOND N3 H11
  90. BOND C9 H12
  91. IMPR C8 C7 N4 N3
  92. IMPR N3 H11 H10 C8
  93.  
  94. END
  95.  
  96. read param card flex append
  97. * Parameters generated by analogy by
  98. * CHARMM General Force Field (CGenFF) program version 2.5
  99. *
  100.  
  101. ! Penalties lower than 10 indicate the analogy is fair; penalties between 10
  102. ! and 50 mean some basic validation is recommended; penalties higher than
  103. ! 50 indicate poor analogy and mandate extensive validation/optimization.
  104.  
  105. BONDS
  106. CG3RC1 OG3R60 334.30 1.4110 ! CMP , from CG3C51 OG301, penalty= 66
  107. OG3R60 PG0 237.00 1.5800 ! CMP , from OG311 PG0, penalty= 60
  108.  
  109. ANGLES
  110. CG3RC1 CG321 OG3R60 75.70 110.10 ! CMP , from CG3RC1 CG321 OG303, penalty= 8
  111. CG321 CG3RC1 OG3C51 55.00 106.00 ! CMP , from OG3C51 CG3RC1 HGA1, penalty= 136.5
  112. CG3C51 CG3RC1 OG3R60 58.00 106.50 8.00 2.56100 ! CMP , from CG3C51 CG3C51 OG301, penalty= 22.5
  113. CG3RC1 CG3RC1 OG3R60 53.35 111.00 8.00 2.56100 ! CMP , from CG321 CG3RC1 CG3RC1, penalty= 45
  114. OG3R60 CG3RC1 HGA1 45.90 108.50 ! CMP , from OG301 CG3C51 HGA1, penalty= 22.5
  115. CG3C51 OG3C51 CG3RC1 170.00 109.00 ! CMP , from CG3C52 OG3C51 CG3RC1, penalty= 0.4
  116. CG321 OG3R60 PG0 20.00 120.00 35.00 2.33000 ! CMP , from CG321 OG303 PG0, penalty= 100
  117. CG3RC1 OG3R60 PG0 20.00 120.00 35.00 2.33000 ! CMP , from CG3C51 OG303 PG1, penalty= 103.5
  118. OG2P1 PG0 OG3R60 98.90 111.60 ! CMP , from OG2P1 PG0 OG303, penalty= 8
  119. OG311 PG0 OG3R60 48.10 108.00 ! CMP , from OG303 PG0 OG311, penalty= 8
  120. OG3R60 PG0 OG3R60 48.10 108.00 ! CMP , from OG303 PG0 OG303, penalty= 16
  121.  
  122. DIHEDRALS
  123. OG3R60 CG321 CG3RC1 CG3RC1 0.6000 1 0.00 ! CMP , from OG303 CG321 CG3RC1 CG3RC1, penalty= 8
  124. OG3R60 CG321 CG3RC1 CG3RC1 0.4500 2 0.00 ! CMP , from OG303 CG321 CG3RC1 CG3RC1, penalty= 8
  125. OG3R60 CG321 CG3RC1 CG3RC1 0.7000 3 0.00 ! CMP , from OG303 CG321 CG3RC1 CG3RC1, penalty= 8
  126. OG3R60 CG321 CG3RC1 OG3C51 3.4000 1 180.00 ! CMP , from OG303 CG321 CG3C51 OG3C51, penalty= 44
  127. OG3R60 CG321 CG3RC1 HGA1 0.1950 3 0.00 ! CMP , from OG301 CG321 CG3C51 HGA1, penalty= 22.5
  128. HGA2 CG321 CG3RC1 OG3C51 0.1600 3 0.00 ! CMP , from HGA2 CG321 CG3C51 OG3C51, penalty= 36
  129. CG3RC1 CG321 OG3R60 PG0 0.6000 1 180.00 ! CMP , from CG3C51 CG321 OG303 PG0, penalty= 101.5
  130. CG3RC1 CG321 OG3R60 PG0 0.6500 2 0.00 ! CMP , from CG3C51 CG321 OG303 PG0, penalty= 101.5
  131. CG3RC1 CG321 OG3R60 PG0 0.0500 3 0.00 ! CMP , from CG3C51 CG321 OG303 PG0, penalty= 101.5
  132. HGA2 CG321 OG3R60 PG0 0.0000 3 0.00 ! CMP , from HGA2 CG321 OG303 PG0, penalty= 100
  133. CG3RC1 CG3C51 CG3C51 NG2R51 0.0000 3 0.00 ! CMP , from CG3C52 CG3C51 CG3C51 NG2R51, penalty= 1.1
  134. CG3RC1 CG3C51 CG3C51 OG3C51 0.0000 3 0.00 ! CMP , from CG3C52 CG3C51 CG3C51 OG3C51, penalty= 1.1
  135. CG3C51 CG3C51 CG3RC1 OG3R60 0.6000 3 0.00 ! CMP , from CG3C51 CG3C51 CG3RC1 OG3C31, penalty= 23.5
  136. CG3C51 CG3C51 CG3RC1 OG3R60 0.5000 4 0.00 ! CMP , from CG3C51 CG3C51 CG3RC1 OG3C31, penalty= 23.5
  137. OG311 CG3C51 CG3RC1 OG3R60 0.0000 3 0.00 ! CMP , from OG301 CG3C51 CG3C51 OG311, penalty= 22.5
  138. HGA1 CG3C51 CG3RC1 OG3R60 0.1950 3 0.00 ! CMP , from OG301 CG3C51 CG3C51 HGA1, penalty= 22.5
  139. CG3C51 CG3C51 OG3C51 CG3RC1 0.5000 3 0.00 ! CMP , from CG3C51 CG3C52 OG3C51 CG3RC1, penalty= 4
  140. NG2R51 CG3C51 OG3C51 CG3RC1 0.0000 3 0.00 ! CMP , from NG2R51 CG3C51 OG3C51 CG3C52, penalty= 21.1
  141. HGA1 CG3C51 OG3C51 CG3RC1 0.3000 3 0.00 ! CMP , from HGA2 CG3C52 OG3C51 CG3RC1, penalty= 4
  142. CG321 CG3RC1 CG3RC1 OG3R60 0.1500 3 0.00 ! CMP , from CG321 CG3RC1 CG3RC1 CG321, penalty= 45
  143. OG3C51 CG3RC1 CG3RC1 OG3R60 1.2000 3 0.00 ! CMP , from CG3C52 CG3RC1 CG3RC1 OG3C51, penalty= 68
  144. OG3R60 CG3RC1 CG3RC1 HGA1 0.3000 3 0.00 ! CMP , from OG3C31 CG3RC1 CG3RC1 HGA1, penalty= 23.5
  145. CG321 CG3RC1 OG3C51 CG3C51 0.0000 3 0.00 ! CMP , from CG3RC1 CG3RC1 OG3C51 CG3C52, penalty= 72.9
  146. CG3RC1 CG3RC1 OG3C51 CG3C51 0.0000 3 0.00 ! CMP , from CG3RC1 CG3RC1 OG3C51 CG3C52, penalty= 0.4
  147. HGA1 CG3RC1 OG3C51 CG3C51 0.3000 3 0.00 ! CMP , from HGA1 CG3RC1 OG3C51 CG3C52, penalty= 0.4
  148. CG3C51 CG3RC1 OG3R60 PG0 2.5000 1 180.00 ! CMP , from CG3C51 CG3C51 OG303 PG1, penalty= 118
  149. CG3RC1 CG3RC1 OG3R60 PG0 2.4000 1 180.00 ! CMP , from CG3RC1 CG3C51 OG303 PG1, penalty= 158
  150. CG3RC1 CG3RC1 OG3R60 PG0 0.4000 2 180.00 ! CMP , from CG3RC1 CG3C51 OG303 PG1, penalty= 158
  151. CG3RC1 CG3RC1 OG3R60 PG0 1.5000 3 180.00 ! CMP , from CG3RC1 CG3C51 OG303 PG1, penalty= 158
  152. HGA1 CG3RC1 OG3R60 PG0 0.0000 3 0.00 ! CMP , from HGA1 CG3C51 OG303 PG1, penalty= 118
  153. HGP1 OG311 PG0 OG3R60 1.6000 1 180.00 ! CMP , from HGP1 OG311 PG0 OG303, penalty= 8
  154. HGP1 OG311 PG0 OG3R60 0.9000 2 0.00 ! CMP , from HGP1 OG311 PG0 OG303, penalty= 8
  155. CG321 OG3R60 PG0 OG2P1 0.1000 3 0.00 ! CMP , from CG321 OG303 PG0 OG2P1, penalty= 100
  156. CG321 OG3R60 PG0 OG311 0.9500 2 0.00 ! CMP , from CG321 OG303 PG0 OG311, penalty= 100
  157. CG321 OG3R60 PG0 OG311 0.5000 3 0.00 ! CMP , from CG321 OG303 PG0 OG311, penalty= 100
  158. CG321 OG3R60 PG0 OG3R60 0.5000 3 0.00 ! CMP , from CG321 OG303 PG0 OG303, penalty= 108
  159. CG3RC1 OG3R60 PG0 OG2P1 0.1000 3 0.00 ! CMP , from CG321 OG303 PG0 OG2P1, penalty= 113.8
  160. CG3RC1 OG3R60 PG0 OG311 0.9500 2 0.00 ! CMP , from CG321 OG303 PG0 OG311, penalty= 113.8
  161. CG3RC1 OG3R60 PG0 OG311 0.5000 3 0.00 ! CMP , from CG321 OG303 PG0 OG311, penalty= 113.8
  162. CG3RC1 OG3R60 PG0 OG3R60 0.5000 3 0.00 ! CMP , from CG321 OG303 PG0 OG303, penalty= 121.8
  163.  
  164. IMPROPERS
  165.  
  166. END
  167. RETURN
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