Re: QMMM Frequency Calculation

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Mar 21 2019 - 17:05:16 CDT

Hello
May I as whether what do you save refers to a stationary point?

francesco pietra

On Thu, Mar 21, 2019 at 5:56 PM McGuire, Kelly <mcg05004_at_byui.edu> wrote:

> With ORCA working in parallel on 16 processors now, my QMMM is going
> fast. But, if I add in frequency calculations, the QMMM simulations slows
> down, predictably. I don't necessarily need the thermochemistry for every
> step any way. So, my thought is watch the trajectory, and any steps where
> there is something "interesting" happening, such as a covalent bond
> forming, save the frame before the bond formation as a PDB and the frame
> where the bond has formed as a PDB, and then run a frequency calculation on
> those frames/structures, I guess holding the MM region frozen, and that
> would give me thermochemistry data for the important parts of my QMMM.
> What are your thoughts on this?
>
>
>
> *Kelly L. McGuire*
>
> *PhD Candidate*
>
> *Biophysics*
>
> *Department of Physiology and Developmental Biology*
>
> *Brigham Young University*
>
> *LSB 3050*
>
> *Provo, UT 84602*
>
>
>

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