VMD-L Mailing List

From: Matt Albertolle (matt.albertolle_at_gmail.com)
Date: Mon Oct 23 2017 - 18:40:54 CDT

Hi,

Please find the following compressed files:

bond_ang_opt_err.log (Error From fftk)
CH3-SOH_opt.pdb (Original PDB)
ch3oh.1.psf (Original PSF)
ch3oh.hess.chk.log (Gaussian09 Output)
ch3oh.hess.gau (Gaussian input)
CH3SOH.0.par (In-Progress parameter file)

We received this error in step 5.2 of the fftk tutorial (
http://www.ks.uiuc.edu/Training/Tutorials/science/ffTK/fftk-tutorial.pdf)
when using the Guess button to populate the Parameters to Optimize.

We are not necessarily sure if this error arose from the way we calculated
in Gaussian or from a potential problem with fftk not being able to
recognize the gaussian log file correctly.

Thanks and if you need any other files please let me know.

Matt

On Fri, Oct 20, 2017 at 5:15 PM, JC Gumbart <gumbart_at_physics.gatech.edu>
wrote:

> Hi Matt,
>
> I first need all the input files necessary to reproduce the error.
>
> Best,
> JC
>
> On Oct 12, 2017, at 12:30 PM, Matt Albertolle <matt.albertolle_at_gmail.com>
> wrote:
>
> Hello
>
> We are currently experiencing issues inputting the gaussian output .log
> file into the VMD fftk. We have looked into older posts to this mailing
> list and saw that others have had a similar problem with VMD not being able
> to parse the coordinate data efficiently. I have included the VMD output
> error and our output file from Gaussian. Please let me know if you need any
> other input files.
>
> Software Versions Used
>
> Gaussian09 (g09_revD.01-x86_64)
>
> VMD 1.9.3
>
> Thanks in advance for your help.
>
> Matt
>
> <VMDfftkErrorFiles.zip>
>
>
>