Re: TeraChem

From: Brian Radak (brian.radak_at_gmail.com)
Date: Sat Mar 30 2019 - 14:13:47 CDT

This might have been discussed, but I don't know if this is planned in any
official way - you are welcome to try scripting it.

It's also worth noting that fast QM codes do not always directly translate
to fast QM/MM codes. Passing around a large set of MM charges (plus all of
the ways that impacts the SCF calculation) can degrade performance in the
range of 100-1000%. That's not to say it won't work, but it's not as
guaranteed an outcome as you might assume.

On Fri, Mar 29, 2019, 7:31 PM McGuire, Kelly <mcg05004_at_byui.edu> wrote:

> Has anyone tried using TeraChem with NAMD for QMMM? They use GPUs, which
> some of their benchmarking showed 43x faster SCF calculations for about the
> same size QM region as I have. Anyone seen anything comparable to
> scalability with TeraChem and NAMD?
>
> *Kelly L. McGuire*
>
> *PhD Candidate*
>
> *Biophysics*
>
> *Department of Physiology and Developmental Biology*
>
> *Brigham Young University*
>
> *LSB 3050*
>
> *Provo, UT 84602*
>
>
>

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