VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Fri Jan 20 2017 - 10:48:13 CST

I spent 20 minutes refreshing my memory about this issue, although it was unnecessary. As you already see, we fixed it over three years ago. So why are you using a version of VMD even older than that? Please grab the latest VMD, which will contain this fix and numerous other improvements.

Best,
JC

> On Jan 20, 2017, at 6:02 AM, Sze May Yee <szemayyee_at_gmail.com> wrote:
>
> Dear All,
>
> I am using ffTK to parameterize an isothiocyanate group following the tutorial with VMD-1.9.2a33.
>
> I read in the VMD development the following fix from V1.9.1:
> VMD 1.9.2 alpha 35 October 24, 2013
> fftk: fix for gaussian hessian calculation, should be version independent
>
> Using the default Route on ffTK, Gaussian (g09) outputs with the error:
> The following ModRedundant input section has been read:
> B * * R
> A * * * R
> L * * * * R
> D * * * * R
> Unrecognized coordinate type "O"
> Error termination via Lnk1e in /opt/g09/l101.exe at Fri Jan 20 10:43:03 2017.
> Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds.
> File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1
>
>
> From its Gaussian input file:
> %nproc=1
> %mem=1GB
> # MP2/6-31G* Geom=(ModRedundant,AllCheck) NoSymm IOp(7/33=1) SCF=Tight Freq Guess=Read
>
> B * * R
> A * * * R
> L * * * R
> D * * * * R
> O * * * * R
> B 2 1 1.0843778848648071
> ...etc.
>
>
>
> Again, I am experiencing the same errors after using the recommended Route/command line:
> # MP2/6-31G* Geom=(ModRedundant,AllCheck) NoSymm IOp(7/33=1) SCF=Tight Freq Guess=Read
> (http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/22732.html <http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/22732.html>)
>
>
> Are there any other recommended routes please?
>
> Many thanks.
>
> Kind regards,
> May
>
>
>