VMD-L Mailing List

From: Norge Cruz Hernández (norge_at_us.es)
Date: Wed Aug 08 2018 - 11:43:40 CDT

Hola to vmd-l,

I have found the solution to the error by using the Force field toolkit.

My *.gau files have the head: Opt=(Z-matrix,MaxCycles=100)
Geom=PrintInputOrient. However, sine the 100 cycles was not enough in
some cases, it was needed to restart the calculation by using:

Opt=(Z-matrix,MaxCycles=100, RESTART) Geom=PrintInputOrient

After that, I obtained "Normal termination of Gaussian 09 .... " in the
.log file. Just in such case, is the case where I obtained "Couldn't
read ´Input orientation´!"

i.e,

- If I use: Opt=(Z-matrix,MaxCycles=100) Geom=PrintInputOrient, and
obtaining "Normal termination of Gaussian 09 .... ", then Force field
toolkit works in a good way.

- If I use: Opt=(Z-matrix,MaxCycles=100, RESTART) Geom=PrintInputOrient,
and obtaining Normal termination of Gaussian 09 .... ", then Force field
toolkit does not work. It is because in the case of using RESTART, the
FFt finds the "Input orientation", and the .log file does not have the
"Input orientation" words.

Finally, I have solved the situation by, better that using RESTART
keyword, I have copied the numeric results from .log files and pasted in
the .gau file, and perform the Gaussian 09.

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/ 
El 30/07/2018 13:57, JC Gumbart escribió:
> Please send me a minimal set of files with which I can reproduce the error (off-list). 
> 
> Best, 
> JC
> 
>> On Jul 30, 2018, at 6:32 AM, Norge Cruz Hernández <norge_at_us.es> wrote: 
>> 
>> 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/ [1]
 
Links:
------
[1]
https://urldefense.proofpoint.com/v2/url?u=http-3A__personal.us.es_norge_&amp;d=DwMFaQ&amp;c=OCIEmEwdEq_aNlsP4fF3gFqSN-E3mlr2t9JcDdfOZag&amp;r=JBqQLS7jZ5whrB0hXJY8MNYcfDrh8UhlGJ2ANxoi8s0&amp;m=F3PT-lp93bo6tcBJPXOb_HPXsvIrtA_8SyYFFEDd-cA&amp;s=DUfvxvBRtwqobFGsef6060LFe2cDpmmO3eU7VWnWWno&amp;e=