From: Mohan maruthi sena (maruthi.sena_at_gmail.com)
Date: Fri Jun 12 2015 - 23:21:09 CDT

Thank you very much for your valuable time to look into the files and
reproducing the error. I will try to use the default QMtool/fftk route
section. I will try to run qm calculations with default route section and
will let you know.

Thanks & Regards,
K. Mohan Maruthi

On Fri, Jun 12, 2015 at 10:22 PM, Mayne, Christopher G <cmayne2_at_illinois.edu
> wrote:

> Mohan,
>
> Apologies for taking me a couple of days to get to this. I can confirm
> that the error is reproducible, and that the error is occurring in the
> QMtool code when parsing and/or manipulating the hessian data. This is
> almost certainly because you have modified the route section to read:
> ----------------------------------------------------------------------
> # opt=redundant freq b3lyp/6-31+g(d,p) geom=(connectivity,printinputor
> ient) scf=tight
> ----------------------------------------------------------------------
>
> as opposed to the QMtool (and ffTK) default:
> ----------------------------------------------------------------------
> # MP2/6-31G* Geom=(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=1) SCF=
> Tight
> ----------------------------------------------------------------------
>
> In the future please include the fact that you have made such
> modifications in the description of your error. This information is quite
> pertinent and will likely save others a good deal of time tracking down the
> source of the error. Modifications to the route section will almost
> certainly change the structure/details of the output Gaussian log file.
> QMtool uses specific keywords to parse the desired data from this file, and
> I suspect that something has changed with these keywords in the output due
> to the modified route section.
>
> I will try to track down where the keyword mismatch is occurring, but it
> will have to wait until next week. From the input route section it appears
> that you want to change the basis set used for the calculation. I'll
> assume that you have good reason for this, so in the meantime you might try
> using the QMtool/ffTK default route section only modifying the basis set /
> level of theory option (i.e., leave the rest alone) and see if the output
> is compatible with QMtool's parsers. Something like:
>
> # b3lyp/6-31+g(d,p) Geom=(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=1)
> SCF=
> Tight
>
> Regards,
> Christopher Mayne
>
>
> On Jun 8, 2015, at 9:59 PM, Mohan maruthi sena wrote:
>
> Dear Sir,
> Thanks for a reply. Please find the required files as
> attachment.
>
>
> Thanks & Regards,
> K. Mohan
>
> On Mon, Jun 8, 2015 at 10:26 PM, Mayne, Christopher G <
> cmayne2_at_illinois.edu> wrote:
>
>> Mohan,
>>
>> The error appears to be occurring deep within the QMTool procs. Can
>> you send me the following files (files used in the Opt. Bonded "Input"
>> section)?
>>
>> PDB containing optimized geometry
>> PSF containing optimized charges
>> LOG file from the Gaussian calculation of the Hessian
>> PAR files for the in-progress parameter file and any associated parameter
>> files
>>
>> I'll see if I can reproduce the error and then track down the problem.
>>
>> Regards,
>> Christopher Mayne
>>
>> For future reference, questions regarding ffTK are typically (although
>> not always) more appropriate for VMD-L rather than NAMD-L.
>>
>>
>> Date: Sun, 7 Jun 2015 05:05:44 +0530
>> From: Mohan maruthi sena <maruthi.sena_at_gmail.com>
>> Subject: namd-l: FFTK - error
>>
>> Hi all,
>> I am trying to generate parameters for a molecule using fftk. I
>> am currently using vmd 1.9.2 version. After performing optimization of
>> molecule in gaussian, I perform hessian calculations to generate bonded
>> parameters. When i try to generate bonded parameters, the following error
>> message is displayed,
>>
>> . can't use empty string as operand of "/"
>> can't use empty string as operand of "/"
>> while executing
>> "expr {$fc/double($n*$n)}"
>> (procedure "assign_fc_zmat" line 37)
>> invoked from within
>> "assign_fc_zmat $inthessian_kcal"
>> (procedure "::QMtool::load_gaussian_log" line 56)
>> invoked from within
>> "::QMtool::load_gaussian_log $hessLog $hessLogID"
>> (procedure "::ForceFieldToolKit::BondAngleOpt::optimize" line 81)
>> invoked from within
>> "::ForceFieldToolKit::BondAngleOpt::optimize"
>> (procedure "::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
>>
>>
>> Can you please suggest me a way to overcome this error.
>>
>> Thanks & Regards,
>> Mohan Maruthi
>>
>>
>>
>>
>>
>>
> <fftk_error.tar.gz>
>
>
>