colvars: Error: in parsing "centers"

From: Leonardo Herrera (ldhz04_at_yahoo.com.mx)
Date: Thu Jun 10 2010 - 19:25:16 CDT

Hi user's
I have a plomen when I am runing simulation with colvars. I don't understand this error. Can somebody help me?
the error is this
...
...
colvars:   Initializing a new "harmonic" instance.
colvars:   # name = "harmonic1" [default]
colvars:   # colvars = { cu1500, cu1501, cu1502, cu1503 }
colvars:   Applying this bias to collective variable "cu1500".
colvars:   Applying this bias to collective variable "cu1501".
colvars:   Applying this bias to collective variable "cu1502".
colvars:   Applying this bias to collective variable "cu1503".
colvars:   # forceConstant = 50
colvars:   The force constant for colvar "cu1500" will be rescaled to 5000 according to the specified width.
colvars:   The force constant for colvar "cu1501" will be rescaled to 5000 according to the specified width.
colvars:   The force constant for colvar "cu1502" will be rescaled to 5000 according to the specified width.
colvars:   The force constant for colvar "cu1503" will be rescaled to 5000 according to the specified width.
colvars:   Error: in parsing "centers".
FATAL ERROR: Error in the collective variables module: exiting.
..
..
..
and my colvar script is TrajFrequency             100
colvarsRestartFrequency   100

colvar {
   name                   cu1500
   width                  0.1
   lowerboundary          0.0
   upperboundary          0.5
   lowerWallConstant      100.0
   upperWallConstant      100.0
   distance {
      group1 {
         atomnumbers { 9232 }
      }
      group2 {
         atomnumbers { 983 1626 6794 }
      }
   }
}

colvar {
   name                   cu1501
   width                  0.1
   lowerboundary          0.0
   upperboundary          0.5
   lowerWallConstant      100.0
   upperWallConstant      100.0
   distance {
      group1 {
         atomnumbers { 9233 }
      }
      group2 {
         atomnumbers { 1654 5998 6766 }
      }
   }
}
..
...
.....
harmonic {
       colvars cu1500 cu1501 cu1502 cu1503
       centers 2.5
       forceConstant 50.0
}

tahnks in avance.

MenB Leonardo David Herrera Zúñiga  POSGRADO EN QUÍMICA  UAMI Biofisicoquímica Universidad Autonoma Metropolitana IztapalapaTel. +52 (55) 5804 4674    ldhz04_at_yahoo.com.mx

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