Collective variable remains at zero during Umbrella Sampling

From: Hemanth Vemuri (hemanthvemuri1997_at_gmail.com)
Date: Sun Jul 09 2017 - 23:59:18 CDT

Hello,
I am trying to run a harmonic biasing on a collective variable with
coordNum as its components whose groups are defined using dummyAtom option,
my collective variable definitions is as follows:

colvar {
        name p_water

        width 10

        lowerboundary 0.0
        upperboundary 110.0

        lowerwallconstant 100.0
        upperwallconstant 100.0

        coordNum {
                group1 {
                        dummyAtom (20.0, 0.0, 0.0)
                }

                group2 {
                        atomNumbersRange 1232-9298
                        disableForces off
                }
                cutoff 8
        }
}

harmonic {
        name z
        colvars penetrated_water
        centers 20
        forceConstant 2000;# 50 * 10^2 = 5000
}

However when i check the colvars trajectory file the colvar is always at
zero , is there some thing wrong with my colvars defintion or the harmonic
restraint definition?

Thanks in advance.

Hemanth Vemuri,
undergraduate student
Center for Computational Natural Sciences and Bioinformatics,International
Institute of Information Technology,
Gachibowli, Hyderabad 500 032
Telangana, India

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