src/programs/mdrun/tests/alanine_vsite_solvated.top

   1 ; This file is identical with regressiontests complex/nbnxn_vsite
   2
   3 ; Include forcefield parameters
   4 #include "amber99.ff/forcefield.itp"
   5
   6 #include "alanine_vsite.itp"
   7
   8 ; Include water topology
   9 #include "amber99.ff/tip3p.itp"
  10
  11 #ifdef POSRES_WATER
  12 ; Position restraint for each water oxygen
  13 [ position_restraints ]
  14 ;  i funct       fcx        fcy        fcz
  15    1    1       1000       1000       1000
  16 #endif
  17
  18 ; Include topology for ions
  19 #include "amber99.ff/ions.itp"
  20
  21 [ system ]
  22 ; Name
  23 Alanine dipeptide in water
  24
  25 [ molecules ]
  26 ; Compound        #mols
  27 Alanine_dipeptide 1
  28 SOL               298