src/programs/mdrun/tests/spc2.top

   1 ; Prepare only the subset of OPLS/AA needed for tip3p
   2 #define _FF_OPLS
   3 #define _FF_OPLSAA
   4
   5 [ defaults ]
   6 ; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
   7 1               3               yes             0.5     0.5
   8
   9 [ atomtypes ]
  10 ; full atom descriptions are available in ffoplsaa.atp
  11 ; name  bond_type    mass    charge   ptype          sigma      epsilon
  12 #ifdef HEAVY_H
  13  opls_111   OW  8      9.95140    -0.834       A    3.15061e-01  6.36386e-01
  14  opls_112   HW  1      4.03200     0.417       A    0.00000e+00  0.00000e+00
  15 #else
  16  opls_111   OW  8     15.99940    -0.834       A    3.15061e-01  6.36386e-01
  17  opls_112   HW  1      1.00800     0.417       A    0.00000e+00  0.00000e+00
  18 #endif
  19
  20 ; Include water topology
  21 #include "oplsaa.ff/tip3p.itp"
  22
  23 [ system ]
  24 ; Name
  25 spc2
  26
  27 [ molecules ]
  28 ; Compound        #mols
  29 SOL              2
  30