Hi Albert,
If you're fitting to energies in Paramfit, you can actually use any QM
software you want to generate the energies. Paramfit supports Gaussian best
in that it can help write input files for you, but for the actual fitting
step all it needs is a list of energies for each structure, one per line.
Make sure you set QM_ENERGY_UNITS to the appropriate units in the job
control file for best results.
Hope this helps,
Robin
On Fri, Oct 6, 2017 at 2:03 PM, Albert <mailmd2011.gmail.com> wrote:
> Hello,
>
> I am following Paramfit tutorial
>
> http://ambermd.org/tutorials/advanced/tutorial23/paramfit_7.html
>
> However, I noticed that it need Gaussian for the QM calculation. I am
> just wondering is it possible to use other QM software such as ORCA
> which is free for this step? I don't have a license for Gaussian.
>
> Thank you very much.
>
> Albert
>
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Received on Fri Oct 06 2017 - 14:30:02 PDT
