VMD-L Mailing List

From: Norge Cruz Hernández (norge_at_us.es)
Date: Mon Jul 30 2018 - 05:32:39 CDT

Hi,

Dear Emad Tajkhorshid,

I amusing the "Force Field Toolkit" from VMD to parameteriza small
Molecules. In this way, I have selected the Water Int. tab of the ffTK.
I have written the *-ACC-*.gau, as well as, the *-DON-*.gau files. After
that, I have performed the opt calculation by using Gaussian 09.

The *.gau files have the head: Opt=(Z-matrix,MaxCycles=100)
Geom=PrintInputOrient

Then, I have optained the *.log files after running Gaussian 09, with
"Normal termination of Gaussian 09 .... ". However, when I am loading
the *.log by Water Int. tab of the ffTK I have: "Couldn't read ´Input
orientation´!"

So, what can I do?

Thanks!!! 

-- 
Prof. Norge Cruz Hernández
Dpto. Física Aplicada I
Escuela Politécnica Superior
Universidad de Sevilla
calle: Virgen de África 7,
Sevilla, Spain, E-41011
Phone number:
+34 - 954 55 01 67
+34 - 954 55 99 70
Fax number:
+34 - 954 55 43 41
Web: http://personal.us.es/norge/