Re: [AMBER] about Paramfit

From: Albert <>
Date: Sat, 7 Oct 2017 08:59:56 +0200

I see.

Thanks a lot for such clear comments.

On 10/06/2017 11:22 PM, Robin Betz wrote:
> 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

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Received on Sat Oct 07 2017 - 00:30:03 PDT
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