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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