Nice suggestion, thanks. The bespoke client installable through pip seems
like a fancy touch. Anyone else?
Josh
On Tue, 18 Aug 2020 at 20:34, Cisneros, Gerardo <Gerardo.Cisneros.unt.edu>
wrote:
> Hi,
>
> Check out the QCArchive:
>
> https://qcarchive.molssi.org/
>
> Best,
>
> Andrés
>
> G. Andrés Cisneros, Ph.D
>
> Professor
>
> Department of Chemistry
>
> Center for Adv. Scientific Computing and Modeling (CASCaM)
>
> University of North Texas
>
> http://chemistry.unt.edu/~CisnerosResearch
>
> andres.unt.edu
>
> he/him/his
> ------------------------------
> *From:* Josh Berryman <the.real.josh.berryman.gmail.com>
> *Sent:* Tuesday, August 18, 2020 10:04 AM
> *To:* AMBER Developers Mailing List <amber-developers.ambermd.org>
> *Subject:* [EXT] [AMBER-Developers] DNA conformation dataset
>
> Hi devs, I have a set of DFT energies for DNA structures, which might
> (optimism) be useful for forcefield training/validation.
>
> Without getting into a discussion of basis sets, or any of those nice
> vexing questions which belong on a forum such as cclist, can anyone suggest
> database projects to deposit such a set? In terms of the type of
> calculation it would be a good fit for the NOMAD materials database but I
> am wondering if there is a specific similar place for biomolecules.
>
> Josh
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Received on Tue Aug 18 2020 - 14:30:02 PDT
