Hi
All,
I tried the following
babel -igamin xyz.out -igamin xyz.
i
np -f 22
babel -igamin xyz.out -igamin xyz.inp -f 22
-I 22
but got the same message in the use of both commands
0 molecules converted
2 audit log messages
Where I can find these message?
I thought that this utility is available for GAUSSIAN output only, is it?
If this does work I will write a short script to find how many "FINAL" are
there in the output and use that number to get the geometry.
Else it will be slightly complicated.
thanks
vaiibhav
On Apr 25, 2016 17:48, "Torsten Sachse" <torsten.sac...@uni-jena.de> wrote:
Hi Vaibhav,
What I meant is that it showed "bash: babel: command not found"
> But when I installed not as root then its working.
>
so it seems as if the directory, wo which babel and obabel are
installed, is not in your PATH environment variable (which contains all
the directories that are being searched whenever you execute a command
in bash, for example). So just add the directory to the PATH variable
and the directory that contains the openbabel libraries to the
LD_LIBRARY_PATH variable.
Can you please suggest me on the following also?
> I want to get the last optimized geom from GAMESS output, but when I use
> the following command
> babel -igamin xyz.out -ogamin xyz-1.inp
>
I would suggest using -igamout when converting GAMESS output.
I get the first geometry not the last optimized one.
> babel -H doesn't say anything on that.
>
If you already know that, say, the last geometry is number 22, then you
can run "babel -igamin xyz.out -ogamin xyz-1.inp -f 22 -l 22". At least
that's what openbabel suggested when I tried to convert an
xyz-trajectory to the gamin format. I don't know whether there is a way
to get the last geometry without knowing its index.
Best,
Torsten
On Mon, 25 Apr 2016, openbabel-discuss-requ...@lists.sourceforge.net wrote:
Hi Pascal and all,
> I have given the following response to suggestions by Fredrik and others.
> I think there is a delay in my responses getting accepted and viewed by
> members of the group.
> Not sure why, this should happen?
> thanks for your suggestions.
> Vaibhav??
>
> Hi Fredrik and all,
> What I meant is that it showed "bash: babel: command not found"
> But when I installed not as root then its working.
> Can you please suggest me on the following also?
> I want to get the last optimized geom from GAMESS output, but when I use
> the following command
> babel -igamin xyz.out -ogamin xyz-1.inp
>
> I get the first geometry not the last optimized one.
> babel -H doesn't say anything on that.
> Any suggestion is highly appreciated.
> thank you
>
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