FFTK - error

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Mon Jun 08 2015 - 11:56:34 CDT


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.

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<mailto: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
   (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;

Can you please suggest me a way to overcome this error.

Thanks & Regards,
Mohan Maruthi

This archive was generated by hypermail 2.1.6 : Tue Dec 27 2016 - 23:21:10 CST