VMD-L Mailing List

From: AnkiReddy katha (kathaankireddy_at_gmail.com)
Date: Wed Oct 30 2013 - 03:08:57 CDT

dear all

I am using VMD version 1.9.2a33 (Aug 19, 2013) LINUXAMD64 for
parametrization of a new
 molecule.

I obtained the partial charges and started the process of optimizing bonded
parameters based on the Hessian log file generated using Gaussian 09, Rev
C.01

Hessian log file successfully generated, thanks to Gumbart (suggestion for
modifying the input for Rev C.01)

I used psf/pdb , hessian-log and input parameter file in the process of
optimizing bonded parameters

However after few seconds of the process, it exits with the Error: missing
close-bracket.

please find here the complete error message below

missing close-bracket
missing close-bracket
    while executing
"set pos [lsearch $zmatIndList [lreverse $indDef] "
    invoked from within
"if { $pos < 0 } { set pos [lsearch $zmatIndList [lreverse $indDef] }"
    (procedure "::ForceFieldToolKit::BondAngleOpt::optimize" line 224)
    invoked from within
"::ForceFieldToolKit::BondAngleOpt::optimize"
    (procedurebound to event "::ForceFieldToolKit::gui::baoptRunOpt" line
40)
    invoked from within
"::ForceFieldToolKit::gui::baoptRunOpt "
    invoked from within
".fftk_gui.hlf.nb.bondangleopt.runOpt invoke "
    invoked from within
".fftk_gui.hlf.nb.bondangleopt.runOpt instate {pressed !disabled} {
.fftk_gui.hlf.nb.bondangleopt.runOpt state !pressed;
.fftk_gui.hlf.nb.bondangleopt...."
    (command )

This seems to be connected with the Tcl script.

I hope some of you might have optimized bonded parameters for some new
molecule with fftk, could you please let me know if this is an issue with
1.9.2a33 ?

or am i missing some thing here

thank you
best regards
Anki