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From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Mon Jul 30 2018 - 06:57:51 CDT

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/ <https://urldefense.proofpoint.com/v2/url?u=http-3A__personal.us.es_norge_&d=DwMFaQ&c=OCIEmEwdEq_aNlsP4fF3gFqSN-E3mlr2t9JcDdfOZag&r=JBqQLS7jZ5whrB0hXJY8MNYcfDrh8UhlGJ2ANxoi8s0&m=F3PT-lp93bo6tcBJPXOb_HPXsvIrtA_8SyYFFEDd-cA&s=DUfvxvBRtwqobFGsef6060LFe2cDpmmO3eU7VWnWWno&e=>