VMD-L Mailing List

From: Nibedita Ray Chaudhuri (nivirc.143_at_gmail.com)
Date: Fri Nov 06 2020 - 05:22:09 CST

Hello,
I am trying to parameterize a small molecule following the fftk tutorial
using the fftk plugin of VMD version1.9.3, but I am getting the following
error in the Opt. Charges step:

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"
    .......................................
   .......................................

I have been following the earlier threads but I am not sure what is the
specific problem in my case. I tried to do the same in the new version of
VMD 1.9.4a48 but this time it shows:

ERROR) No molecules loaded.mol addfile operates on one molecule only
ERROR) No molecules loaded.mol addfile operates on one molecule only
    while executing
"mol addfile $pdbPath waitfor all $cmpdMolID"
    (procedure "::ForceFieldToolKit::ChargeOpt::optimize" line 88)
    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)

I checked my PSF file and apparently, everything seems fine. Is there any
way this problem can be resolved without having to edit the plugin code?

I am pretty lost here. So, any suggestions will be highly appreciated.

I am attaching the debugged log file. Please let me know if any more
information is needed

Nibedita