VMD-L Mailing List

From: Sze May Yee (szemayyee_at_gmail.com)
Date: Fri Jan 20 2017 - 05:02:22 CST

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 * * RA * * * RL * * * RD * * * * RO
* * * * RB 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