From: Ф (helitrope_at_163.com)
Date: Tue Jul 10 2012 - 03:30:31 CDT

Hi all,
I am developing the force field of a small molecular, but in the Opt. Charges step i get an error: domain error: argument not in valid range
domain error: argument not in valid range
domain error: argument not in valid range
    while executing
"expr { sqrt($epsA * $epsH) * ( pow(($rminA+$rminH)/$dH1,12) - 2.0*pow(($rminA+$rminH)/$dH1,6) ) + sqrt($epsA * $epsH) * ( pow(($rminA+$rminH)/$dH2..."
    (procedure "::ForceFieldToolKit::ChargeOpt::computeIntE" line 46)
    invoked from within
"::ForceFieldToolKit::ChargeOpt::computeIntE $i $j"
    (procedure "::ForceFieldToolKit::ChargeOpt::optCharges" line 77)
    invoked from within
"$function $p0list"
    (procedure "construct_initial_complex" line 13)
    invoked from within
"construct_initial_complex [lindex $args 0]"
    (procedure "::Optimize::Opt5::handle" line 89)
    invoked from within
"$opt initsimplex [lrange $chargeInit 0 end-1] "
    (procedure "::ForceFieldToolKit::ChargeOpt::optimize" line 340)
    invoked from within
"::ForceFieldToolKit::ChargeOpt::optimize"
    (procedure "::ForceFieldToolKit::gui::coptRunOpt" line 55)
    invoked from within
"::ForceFieldToolKit::gui::coptRunOpt "
    invoked from within
".fftk_gui.hlf.nb.chargeopt.runOpt invoke "
    invoked from within
".fftk_gui.hlf.nb.chargeopt.runOpt instate {pressed !disabled} { .fftk_gui.hlf.nb.chargeopt.runOpt state !pressed; .fftk_gui.hlf.nb.chargeopt.runOpt in..."
    (command bound to event)
 
 
and the debug file:
==========================================
 Charge Optimization GUI Debugging Output
==========================================
INPUT SECTION
psfPath: /home/xiao/CHARMM/FF/FOUR/F-1.psf
pdbPath: /home/xiao/CHARMM/FF/FOUR/F-Opt-Geometry.pdb
resName: UNK
parList:
 /home/xiao/CHARMM/FF/FOUR/BuildPar.par
 /home/xiao/CHARMM/cgenff2b7/par_all36_cgenff.prm
 /home/xiao/CHARMM/toppar/par_all27_na.prm
log file: ChargeOpt.log
-------------------------------------------
CHARGE CONSTRAINTS SECTION
chargeGroups: O28
chargeInit: -0.4510
chargeBounds: {-1.0 1.0}
chargeSum: -0.00
-------------------------------------------
QM TARGET DATA SECTION
baseLog: /home/xiao/CHARMM/FF/FOUR/UNK-sp.log
watLog: /home/xiao/CHARMM/FF/FOUR/wat-sp.log
logFileList:
 /home/xiao/CHARMM/log/UNK-ACC-O28.log
atomList: O28
indWeights: 1.0
-------------------------------------------
ADVANCED SETTINGS SECTION
start: -0.4
end: 0.4
delta: 0.05
end: 0.4
offset: -0.2
scale: 1.16
tol: 0.005
dWeight: 1.0
dipoleWeight: 1.0
Optimization mode: downhill
Simulated Annealing Parameters: Temp. 25, Steps 20, Iterations 15
Override ReChargeFromPSF: 0
Override Charges:
debug: 1
==========================================
QME(water): -47665.46269478201
QME(cmpd): -1016446.108826478
scaled QMEn: -6.1217762373504225
QMDist (unshifted): 2.996476888656616
QM Standard Orientation Coordinates:
12.880990 0.514088 -0.811997
13.865997 -0.524906 -1.362997
14.396002 -1.455903 -0.282997
13.239007 -2.241910 0.317003
12.038002 -1.386917 0.648003
11.858994 -0.147918 0.115003
10.678989 0.678075 0.413003
9.393992 0.266068 0.264003
8.209987 1.065061 0.523003
6.984991 0.491054 0.307003
5.690987 1.084046 0.490003
4.533991 0.402040 0.239003
3.195988 0.916032 0.396003
2.142993 0.085026 0.095003
0.745991 0.377018 0.175003
-0.224004 -0.533988 -0.151997
-1.621005 -0.240996 -0.071997
-2.674000 -1.070002 -0.372997
-4.011004 -0.554010 -0.215997
-5.170000 -1.233017 -0.466997
-6.460003 -0.635024 -0.279997
-7.688000 -1.203031 -0.496997
-8.863004 -0.396038 -0.237997
-10.152002 -0.807046 -0.371997
-11.326007 0.013948 -0.065997
-11.466014 1.294947 -0.530997
-12.680019 2.090940 -0.222997
-12.768025 3.271939 -0.576997
-13.823015 1.404933 0.488003
-13.308008 0.338936 1.442003
-12.410002 -0.692059 0.750003
13.641984 1.608092 -0.045997
12.163986 1.159084 -2.005997
11.074006 -2.041923 1.603003
8.395979 2.477062 1.008003
3.024980 2.331031 0.878003
-2.505992 -2.486001 -0.856997
-7.883991 -2.613032 -0.984997
-10.467018 2.006953 -1.402997
-11.777997 -1.561055 1.846003
-13.235997 -1.591063 -0.184997
14.684994 -0.001902 -1.874997
13.352000 -1.128909 -2.123997
15.148006 -2.139899 -0.695997
14.895998 -0.878901 0.503003
12.927011 -3.034912 -0.380997
13.564010 -2.763908 1.226003
10.865984 1.710076 0.715003
9.221998 -0.748933 -0.097997
6.981996 -0.541946 -0.047997
5.630981 2.111046 0.841003
4.619997 -0.628960 -0.112997
2.395999 -0.921973 -0.245997
0.423985 1.363016 0.508003
0.098002 -1.519986 -0.485997
-1.871011 0.766002 0.270003
-4.094009 0.476990 0.137003
-5.112993 -2.260016 -0.817997
-6.452009 0.397976 0.076003
-8.683010 0.617963 0.121003
-10.345996 -1.840047 -0.661997
-14.478012 0.962929 -0.274997
-14.411019 2.173930 1.001003
-14.142006 -0.179069 1.934003
-12.726011 0.825940 2.236003
14.360981 2.103096 -0.709997
14.185986 1.195095 0.808003
12.958979 2.376088 0.333003
12.901985 1.556088 -2.712997
11.512981 1.982080 -1.695997
11.546991 0.421080 -2.529997
11.627008 -2.486919 2.439003
10.530010 -2.860926 1.116003
10.341001 -1.339927 2.002003
8.965979 2.490065 1.944003
7.446976 2.984056 1.186003
8.959976 3.065065 0.276003
3.511976 3.033034 0.193003
3.487979 2.461033 1.863003
1.975978 2.618025 0.961003
-1.457991 -2.773995 -0.939997
-2.993988 -3.187004 -0.171997
-2.968992 -2.614004 -1.840997
-6.937989 -3.122027 -1.170997
-8.443988 -3.202036 -0.250997
-8.458991 -2.621036 -1.916997
-9.816014 1.301956 -1.921997
-11.001022 2.625949 -2.127997
-9.840022 2.687956 -0.816997
-12.567995 -1.980060 2.480003
-11.201992 -2.394052 1.433003
-11.110001 -0.966051 2.477003
-14.014995 -2.110068 0.384003
-12.603993 -2.351060 -0.654997
-13.712001 -1.015066 -0.982997
QM Dipole Vector: 2.6905 -4.1265 1.2192
QM Dipole Magnitude: 5.0747
Reference trajectory loaded: 12
Shift trajectories loaded: 13
234 elements added to ljPar array
95 elements added to atomInfo array
1615 elements added to atomDist
 

I am using the latest version of VMD 1.9.2 alpha 8
any suggestion is appreciated!