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SCOTTxRT

LigParGen generated PRM file for NAMD/CHARMM

SCOTTxRT
Sep 24th, 2019
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  1. ! LigParGen generated PRM file for NAMD/CHARMM
  2.  
  3. BOND
  4. C801 C800 469.000 1.400
  5. C802 C801 469.000 1.400
  6. C803 C802 469.000 1.400
  7. C804 C803 469.000 1.400
  8. C805 C800 469.000 1.400
  9. H806 C800 367.000 1.080
  10. H807 C801 367.000 1.080
  11. H808 C802 367.000 1.080
  12. H809 C803 367.000 1.080
  13. H810 C804 367.000 1.080
  14. H811 C805 367.000 1.080
  15. C805 C804 469.000 1.400
  16.  
  17. ANGLE
  18. C800 C801 C802 63.000 120.000
  19. C801 C802 C803 63.000 120.000
  20. C802 C803 C804 63.000 120.000
  21. C801 C800 C805 63.000 120.000
  22. C801 C800 H806 35.000 120.000
  23. C800 C801 H807 35.000 120.000
  24. C801 C802 H808 35.000 120.000
  25. C802 C803 H809 35.000 120.000
  26. C803 C804 H810 35.000 120.000
  27. C800 C805 H811 35.000 120.000
  28. C805 C804 H810 35.000 120.000
  29. C805 C800 H806 35.000 120.000
  30. C804 C805 H811 35.000 120.000
  31. C804 C803 H809 35.000 120.000
  32. C800 C805 C804 63.000 120.000
  33. C803 C802 H808 35.000 120.000
  34. C803 C804 C805 63.000 120.000
  35. C802 C801 H807 35.000 120.000
  36.  
  37. DIHEDRAL
  38. C803 C802 C801 C800 0.00000 1 0.00000
  39. C803 C802 C801 C800 3.62500 2 180.00000
  40. C803 C802 C801 C800 0.00000 3 0.00000
  41. C803 C802 C801 C800 0.00000 4 180.00000
  42. C804 C803 C802 C801 0.00000 1 0.00000
  43. C804 C803 C802 C801 3.62500 2 180.00000
  44. C804 C803 C802 C801 0.00000 3 0.00000
  45. C804 C803 C802 C801 0.00000 4 180.00000
  46. C805 C800 C801 C802 0.00000 1 0.00000
  47. C805 C800 C801 C802 3.62500 2 180.00000
  48. C805 C800 C801 C802 0.00000 3 0.00000
  49. C805 C800 C801 C802 0.00000 4 180.00000
  50. H809 C803 C802 H808 0.00000 1 0.00000
  51. H809 C803 C802 H808 3.62500 2 180.00000
  52. H809 C803 C802 H808 0.00000 3 0.00000
  53. H809 C803 C802 H808 0.00000 4 180.00000
  54. H807 C801 C802 C803 0.00000 1 0.00000
  55. H807 C801 C802 C803 3.62500 2 180.00000
  56. H807 C801 C802 C803 0.00000 3 0.00000
  57. H807 C801 C802 C803 0.00000 4 180.00000
  58. H809 C803 C802 C801 0.00000 1 0.00000
  59. H809 C803 C802 C801 3.62500 2 180.00000
  60. H809 C803 C802 C801 0.00000 3 0.00000
  61. H809 C803 C802 C801 0.00000 4 180.00000
  62. C805 C804 C803 C802 0.00000 1 0.00000
  63. C805 C804 C803 C802 3.62500 2 180.00000
  64. C805 C804 C803 C802 0.00000 3 0.00000
  65. C805 C804 C803 C802 0.00000 4 180.00000
  66. C804 C805 C800 C801 0.00000 1 0.00000
  67. C804 C805 C800 C801 3.62500 2 180.00000
  68. C804 C805 C800 C801 0.00000 3 0.00000
  69. C804 C805 C800 C801 0.00000 4 180.00000
  70. H807 C801 C800 C805 0.00000 1 0.00000
  71. H807 C801 C800 C805 3.62500 2 180.00000
  72. H807 C801 C800 C805 0.00000 3 0.00000
  73. H807 C801 C800 C805 0.00000 4 180.00000
  74. H806 C800 C801 C802 0.00000 1 0.00000
  75. H806 C800 C801 C802 3.62500 2 180.00000
  76. H806 C800 C801 C802 0.00000 3 0.00000
  77. H806 C800 C801 C802 0.00000 4 180.00000
  78. H808 C802 C801 C800 0.00000 1 0.00000
  79. H808 C802 C801 C800 3.62500 2 180.00000
  80. H808 C802 C801 C800 0.00000 3 0.00000
  81. H808 C802 C801 C800 0.00000 4 180.00000
  82. H811 C805 C804 C803 0.00000 1 0.00000
  83. H811 C805 C804 C803 3.62500 2 180.00000
  84. H811 C805 C804 C803 0.00000 3 0.00000
  85. H811 C805 C804 C803 0.00000 4 180.00000
  86. H810 C804 C803 C802 0.00000 1 0.00000
  87. H810 C804 C803 C802 3.62500 2 180.00000
  88. H810 C804 C803 C802 0.00000 3 0.00000
  89. H810 C804 C803 C802 0.00000 4 180.00000
  90. H809 C803 C804 C805 0.00000 1 0.00000
  91. H809 C803 C804 C805 3.62500 2 180.00000
  92. H809 C803 C804 C805 0.00000 3 0.00000
  93. H809 C803 C804 C805 0.00000 4 180.00000
  94. H810 C804 C805 C800 0.00000 1 0.00000
  95. H810 C804 C805 C800 3.62500 2 180.00000
  96. H810 C804 C805 C800 0.00000 3 0.00000
  97. H810 C804 C805 C800 0.00000 4 180.00000
  98. H811 C805 C800 H806 0.00000 1 0.00000
  99. H811 C805 C800 H806 3.62500 2 180.00000
  100. H811 C805 C800 H806 0.00000 3 0.00000
  101. H811 C805 C800 H806 0.00000 4 180.00000
  102. H811 C805 C804 H810 0.00000 1 0.00000
  103. H811 C805 C804 H810 3.62500 2 180.00000
  104. H811 C805 C804 H810 0.00000 3 0.00000
  105. H811 C805 C804 H810 0.00000 4 180.00000
  106. H808 C802 C801 H807 0.00000 1 0.00000
  107. H808 C802 C801 H807 3.62500 2 180.00000
  108. H808 C802 C801 H807 0.00000 3 0.00000
  109. H808 C802 C801 H807 0.00000 4 180.00000
  110. H807 C801 C800 H806 0.00000 1 0.00000
  111. H807 C801 C800 H806 3.62500 2 180.00000
  112. H807 C801 C800 H806 0.00000 3 0.00000
  113. H807 C801 C800 H806 0.00000 4 180.00000
  114. H806 C800 C805 C804 0.00000 1 0.00000
  115. H806 C800 C805 C804 3.62500 2 180.00000
  116. H806 C800 C805 C804 0.00000 3 0.00000
  117. H806 C800 C805 C804 0.00000 4 180.00000
  118. H811 C805 C800 C801 0.00000 1 0.00000
  119. H811 C805 C800 C801 3.62500 2 180.00000
  120. H811 C805 C800 C801 0.00000 3 0.00000
  121. H811 C805 C800 C801 0.00000 4 180.00000
  122. C803 C804 C805 C800 0.00000 1 0.00000
  123. C803 C804 C805 C800 3.62500 2 180.00000
  124. C803 C804 C805 C800 0.00000 3 0.00000
  125. C803 C804 C805 C800 0.00000 4 180.00000
  126. H810 C804 C803 H809 0.00000 1 0.00000
  127. H810 C804 C803 H809 3.62500 2 180.00000
  128. H810 C804 C803 H809 0.00000 3 0.00000
  129. H810 C804 C803 H809 0.00000 4 180.00000
  130. H808 C802 C803 C804 0.00000 1 0.00000
  131. H808 C802 C803 C804 3.62500 2 180.00000
  132. H808 C802 C803 C804 0.00000 3 0.00000
  133. H808 C802 C803 C804 0.00000 4 180.00000
  134. X X X X 0.00000 1 0.000000 ! WILD CARD FOR MISSING TORSION PARAMETERS
  135.  
  136. IMPROPER
  137. H806 C800 C801 C805 2.50000 2 180.00000
  138. H807 C801 C800 C802 2.50000 2 180.00000
  139. H808 C802 C801 C803 2.50000 2 180.00000
  140. H809 C803 C802 C804 2.50000 2 180.00000
  141. H810 C804 C803 C805 2.50000 2 180.00000
  142. H811 C805 C800 C804 2.50000 2 180.00000
  143. X X X X 0.00000 1 0.000000 ! WILD CARD FOR MISSING IMPROPER PARAMETERS
  144.  
  145. NONBONDED nbxmod 5 atom cdiel switch vatom vdistance vswitch -
  146. cutnb 14.0 ctofnb 12.0 ctonnb 11.5 eps 1.0 e14fac 0.5 geom
  147. C800 0.00 -0.070000 1.992370 0.00 -0.035000 1.992370
  148. C801 0.00 -0.070000 1.992370 0.00 -0.035000 1.992370
  149. C802 0.00 -0.070000 1.992370 0.00 -0.035000 1.992370
  150. C803 0.00 -0.070000 1.992370 0.00 -0.035000 1.992370
  151. C804 0.00 -0.070000 1.992370 0.00 -0.035000 1.992370
  152. C805 0.00 -0.070000 1.992370 0.00 -0.035000 1.992370
  153. H806 0.00 -0.030000 1.358179 0.00 -0.015000 1.358179
  154. H807 0.00 -0.030000 1.358179 0.00 -0.015000 1.358179
  155. H808 0.00 -0.030000 1.358179 0.00 -0.015000 1.358179
  156. H809 0.00 -0.030000 1.358179 0.00 -0.015000 1.358179
  157. H810 0.00 -0.030000 1.358179 0.00 -0.015000 1.358179
  158. H811 0.00 -0.030000 1.358179 0.00 -0.015000 1.358179
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