problem with ABF "can't read forces(80)"

From: maria goranovic (mariagoranovic_at_gmail.com)
Date: Sun Jun 24 2007 - 07:30:05 CDT

Hi,

I am trying to use ABF to constrain dihedral angles. However, the script
crashes giving me an error "can't read forces(80)" etc (please see output
below). Can someone suggest something ? The ABF part of the config file and
the error output are below.

-- 
Maria G.
Technical University of Denmark
Copenhagen
INPUT:
######################################
abf restraintList       {
d1 {dihe {PRO1 1 C} {PRO1 2 N} {PRO1 2 CA} {PRO1 2 C} 40.0 -60}
d2 {dihe {PRO1 2 N} {PRO1 2 CA} {PRO1 2 C} {PRO1 3 N} 40.0 -45}
        }
abf coordinate          distance
abf abf1                5
abf abf2                80
abf dxi                 0.2
abf xiMin               4.0
abf xiMax               15.0
abf outFile             abf_AA.pmf
abf inFiles             {}
abf historyFile         abf_AA.hist
abf fullSamples         200
abf forceconst          0.0
#abf applybias          no
#}
######################################
OUTPUT:
######################################
CL: ABF> ---------------------------------------------
TCL: ABF> Adaptive Biasing Force protocol version 1.6
TCL: ABF> ---------------------------------------------
TCL: ABF>
TCL: ABF> Using coordinate type : distance
TCL: ABF> Distance between two atoms (beware of constraints!)
TCL: ABF>              dxi : 0.2
TCL: ABF>          dSmooth : 0.3            [default]
TCL: ABF>             temp : 313
TCL: ABF>          outFile : abf_AA.pmf
TCL: ABF>      fullSamples : 200
TCL: ABF>     writeFxiFreq : 0              [default]
TCL: ABF>      writeXiFreq : 0              [default]
TCL: ABF>             abf2 : 80
TCL: ABF>             fMax : 60.0           [default]
TCL: ABF>       outputFreq : 5000           [default]
TCL: ABF>          inFiles :                [default]
TCL: ABF>      historyFile : abf_AA.hist
TCL: ABF>               df : 1.0            [default]
TCL: ABF>     moveBoundary : 0              [default]
TCL: ABF>         distFile : none           [default]
TCL: ABF>       forceConst : 0.0
TCL: ABF>            xiMin : 4.0
TCL: ABF>            xiMax : 15.0
TCL: ABF>             abf1 : 5
TCL: ABF> Accumulating force data in 55 bins
TCL: ABF> Restraint d1 is a dihedral angle
TCL: ABF> Atoms: (13 15 17 23)    k :   40.0 kcal/mol/rad  Ref: -60.0 deg
TCL: ABF> Restraint d2 is a dihedral angle
TCL: ABF> Atoms: (15 17 23 25)    k :   40.0 kcal/mol/rad  Ref: -45.0 deg
Info: Entering startup phase 8 with 7244 kB of memory in use.
Info: Finished startup with 7244 kB of memory in use.
TCL: Minimizing for 0 steps
TCL: ABF> Data written to output files at timestep 0
ETITLE:      TS           BOND          ANGLE          DIHED
IMPRP               ELECT            VDW       BOUNDARY
MISC        KINETIC               TOTAL           TEMP
TOTAL2         TOTAL3        TEMPAVG            PRESSURE
GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
ENERGY:       0       759.2467      3014.4852        18.1991
0.0170
-4611.3194  99999999.9999         0.0000         0.0000         0.0000
99999999.9999         0.0000  99999999.9999  99999999.9999         0.0000
99999999.9999  99999999.9999     20772.8250  99999999.9999  99999999.9999
OPENING EXTENDED SYSTEM TRAJECTORY FILE
TCL: Minimizing for 10000 steps
TCL: can't read "forces(80)": no such variable
FATAL ERROR: can't read "forces(80)": no such variable
    while executing
"vecsub $forces($abf2) $forces($abf1)"
    (in namespace eval "::ABF::ABFcoord" script line 8)
    invoked from within
"namespace eval ABFcoord {
        set dr  [vecsub $coords($abf2) $coords($abf1)]
        set nv  [vecnorm $dr] ;# unity vector
        loadtotalforces forces
        set df  [ve..."
    (procedure "ABForce" line 3)
    invoked from within
"ABForce"
    (in namespace eval "::ABF" script line 30)
    invoked from within
"namespace eval ::ABF {
# First timestep : we don't have forces
if { $timestep == 0 } {
        # must not be equal to $timestep - 1
        set timeStored -2
    ..."
    (procedure "calcforces" line 2)
    invoked from within
"calcforces"
######################################

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