ABF - coordNum collective variable

From: Adam Skelton (mradamskelton_at_hotmail.com)
Date: Thu Mar 15 2012 - 15:27:07 CDT

Dear NAMD developers/experts,

I was just wondering if the coordnum collective variable works at the
moment (with ABF).

I get this error message when I tried to use it in the same way I would
with a distance collective variable.

colvars: Error: one or more of the components of colvar "COMDistance"
does not support system force calculation.
colvars: If this error message is unclear, try recompiling with
-DCOLVARS_DEBUG.
FATAL ERROR: Error in the collective variables module: exiting.

here is my input file

colvar {
    name COMDistance
outputSystemForce no
lowerboundary 0
    upperboundary 10

    lowerwallconstant 100
    upperwallconstant 100

coordNum {
group1 {
atomnumbers {44128 44129}
}
group2 {
atomsFile mid1.pdb
   atomsCol B
   atomsColValue 1
disableForces
}

}
}

abf {
colvars COMDistance
fullSamples 50
}

I am using the windows executable (NAMD_2.8_Win32-multicore), downloaded
yesterday, but have run into similar problems with different versions too.

I would appreciate any help, this would be a very useful collective
variable for me!

Thank you in Advance

Adam

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