VMD-L Mailing List

From: AnkiReddy katha (kathaankireddy_at_gmail.com)
Date: Thu Oct 31 2013 - 03:20:50 CDT

dear Mayne

thank you, 1.9.2a35 works and obtained the bonded parameters

best regards
Anki

On Wed, Oct 30, 2013 at 6:12 PM, Mayne, Christopher G
<cmayne2_at_illinois.edu>wrote:

> Anki,
>
> This error was corrected just a couple of weeks ago. The 1.9.2a35 build
> posted to BioCoRE last week incorporates the fix (and a few others).
>
> Regards,
> Christopher Mayne
>
> On Oct 30, 2013, at 3:08 AM, AnkiReddy katha wrote:
>
> 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
>
>
>