On Thu, Nov 12, 2015, Sofia Vasilakaki wrote:
>
> Since there has been little discussion of the upcoming release of Amber
> (which is great news for Maxwell cards' fans), I was wondering if there is
> any chance you could add support for Orca file format to be used with
> Antechamber and generate resp charges. Not sure if this is possible..
>
> For reasons, gaussian wont work for me and gamess has some issues but Orca
> it does work. Not great scalability, but it is easy, free and has a lot of
> different basis sets and methods.
Thanks for the suggestion. I hope we can get someone to volunteer to do this.
[Note that resp charges (as used in Amber force fields) specify the use of HF
with the 6-31G* basis. So the fact that ORCA has lots of different basis sets
and methods is not all that relevant here.]
....dac
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Received on Fri Nov 13 2015 - 05:00:05 PST
