custom_potential

Distance.in

colvarsTrajFrequency      1000
colvarsRestartFrequency  10000
scriptedColvarForces  off
 
colvar {
   name distanceX
 
   width 0.1
 
   lowerboundary -10.0
   upperboundary 10.0
 
   lowerwallconstant 100.0
   upperwallconstant 100.0
 
extendedlagrangian   on
extendedFluctuation  0.1
extendedTimeConstant   200
 
subtractappliedforce  on
 
   distanceZ {
    scalable  off
      main {
         atomnumbers { 1 }
      }
      ref  {
         dummyatom (0, 0, 0)
      }
      #ref2 {
      #   dummyatom (1, 0, 0)
      #}
      axis (1,0,0)
   }
}
 
colvar {
   name distanceY
 
   width 0.1
 
   lowerboundary -15.0
   upperboundary 15.0
 
   lowerwallconstant 100.0
   upperwallconstant 100.0
 
extendedlagrangian   on
extendedFluctuation  0.1
extendedTimeConstant   200
 
subtractappliedforce  on
 
   distanceZ {
   scalable  off
      main {
         atomnumbers { 1 }
      }
      ref  {
         dummyatom (0, 0, 0)
      }
      #ref2 {
      #   dummyatom (0, 1, 0)
      #}
      axis (0,1,0)
   }
}
 
 
abf {
   colvars distanceX distanceY  
   fullSamples   100
   historyfreq  20000
  writeCZARwindowfile
}
 
metadynamics {
  colvars distanceX distanceY
  hillweight 0.1
  hillwidth 5
}