VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Wed Oct 23 2013 - 12:38:41 CDT

This sounds like Gaussian has changed certain keywords in the log output with the G09 Rev D. We recently corrected some issues in this code a couple of days ago that might address this. Can you zip and send me the following files so that I can check?

PSF file
PDB file
initial parameter file
hessian log file

Regards,
Christopher Mayne

On Oct 23, 2013, at 10:03 AM, Shane O Mahony wrote:

> Yes I am, I downloaded the most recent version of the alpha yesterday
> (23/10/13). But I get this problem with the currently released version
> as well.
>
> On 23 October 2013 15:49, John Stone <johns_at_ks.uiuc.edu> wrote:
>> Hi,
>> You'll need to tell us which precise VMD version you were running since
>> that directly relates to the version of the ffTK plugin that you
>> were therefore using. You mention that you're using the alpha version,
>> but it's best to be specific. Are you using the 1.9.2a33 version?
>>
>> Cheers,
>> John Stone
>> vmd_at_ks.uiuc.edu
>>
>>
>>
>> On Wed, Oct 23, 2013 at 03:29:46PM +0100, Shane O Mahony wrote:
>>> Hi,
>>>
>>> I'm having problems using the "optimise bonded" section of FFKT. I'm
>>> using the alpha version (this also occurs in the current release).
>>> When I click "Guess" in the "Parameters to optimize" subsection after
>>> inputted the needed files, I get the following error:
>>>
>>> can't use empty string as operand of "*"
>>> can't use empty string as operand of "*"
>>> while executing
>>> "expr {3*$natoms}"
>>> (procedure "::QMtool::load_gaussian_log" line 50)
>>> invoked from within
>>> "::QMtool::load_gaussian_log $hessLog $hessLogID"
>>> (procedure "::ForceFieldToolKit::gui::baoptGuessPars" line 46)
>>> invoked from within
>>> "::ForceFieldToolKit::gui::baoptGuessPars "
>>> invoked from within
>>> ".fftk_gui.hlf.nb.bondangleopt.pconstr.fftkGuessPars invoke "
>>> invoked from within
>>> ".fftk_gui.hlf.nb.bondangleopt.pconstr.fftkGuessPars instate {pressed
>>> !disabled} { .fftk_gui.hlf.nb.bondangleopt.pconstr.fftkGuessPars state
>>> !pressed; ..."
>>> (command bound to event)
>>>
>>> Any help would be appreciated,
>>>
>>> Thanks,
>>>
>>> Shane
>>
>> --
>> NIH Center for Macromolecular Modeling and Bioinformatics
>> Beckman Institute for Advanced Science and Technology
>> University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
>> http://www.ks.uiuc.edu/~johns/ Phone: 217-244-3349
>> http://www.ks.uiuc.edu/Research/vmd/