Hi Swithin,
I recommend you use Gaussian03 to do the calculation.
You need to use
g03 < input_file > output_file
command to do the calculation. It will take some time to finish the job so I recommend you
to run it in clusters. Since not only you have that kind of question, I will add some explanation
in the tutorial about this part.
Hope that helps,
Pengfei
On Feb 3, 2015, at 10:06 AM, Swithin Hanosh <swithinhanosh.gmail.com> wrote:
> Dear Amber Users,
>
> I am new to AMBER software. I am
> following the tutorial 20 for Metal Center Parameter Builder (MCPB)
> and stuck at sixth step in which a gaussian job is to be performed to
> convert 1AMP_OH_sidechain_opt_md.com file into
> 1AMP_OH_sidechain_opt_md.chk and 1AMP_OH_sidechain_opt_md.log files (I
> have followed the renaming step mentioned in the same step). I have no
> previous experience working with gaussian software or any related
> softwares, so please help me with the command lines for the above
> operation.
>
> Thanks,
> Swithin
>
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Received on Tue Feb 03 2015 - 08:00:07 PST
