Hello, Fabian
MULTI_RMSD is the weighted RMSD value of multiple groups of atoms, so you
if want to pull your system to
the reference coordinates, the path should be (x, 0), where x should be the
initial value of MULTI_RMSD of your structure,
You can use formula get x value, but a much simpler way is just to set the
steering strength to zero and run a short time to finish,
since there is no actual steering, the monitor file will just output the
initial value.
Best
Feng
On Sun, Jan 3, 2021 at 12:47 PM Fabian Glaser <fabian.glaser.gmail.com>
wrote:
> Dear Experts,
>
> I would like to get some help about using the &smd + MULTI_RMSD flag. It
> seems to work fine but I just don’t find what exactly the meaning go the
> path variable, is it the start and and values of RMSD of all the atoms used
> in to define the MULTI_RMSD?
>
> I use path = 1, 0, since I thought those values are indeed the initial
> RMSD and the target final one (I would like a “perfect” superimposition)
> but I am not sure I am using the right values…
>
> Thanks!!
>
> Fabian
>
>
>
> Best,
>
> Fabian
>
> Fabian Glaser PhD
>
> Bioinformatics Knowledge Unit - BKU
> The Lorry I. Lokey Center for Life Sciences and Engineering
> Technion - Israel Institute of Technology, Haifa, Israel
> Web https://lokey.technion.ac.il/bioinformatic-knowledge-unit/
> Tel +972 (0) 4 8293701
>
>
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--
Feng Pan
PostDoc
Florida State University
Department of Statistics
Email: fpan3.ncsu.edu; fpan.fsu.edu
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Received on Sun Jan 03 2021 - 13:00:03 PST
