Re: [AMBER] US or SMD for torsion angle steering?

From: Feng Pan <>
Date: Tue, 12 Jan 2021 09:35:32 -0500

Hi, Fabian

I would suggest to use SMD first and after the torsion has been steered to
the desired position, you can change to US using fixed restraint.
If you have more than one torsion to steer and they are not interacted with
each other,
steering one by one may be a better strategy


On Mon, Jan 11, 2021 at 9:31 AM Fabian Glaser <>

> Dear experts,
> This is probably a simple topic for experts, but I would be grateful for
> some theoretical insights here. I am working on a torsion angles
> exploration between different but very similar proteins. Now, I need to
> push one of them "to be the other" at certain regions, which usually
> involve pushing one or two or three torsion angles (psi / phi) at the same
> time.
> I know this can be done with US or SMD, but I can not decide why one
> method should be preferred over the other in this case.
> Thanks!
> 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
> Tel +972 (0) 4 8293701
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> AMBER mailing list

Feng Pan
Florida State University
Department of Statistics
AMBER mailing list
Received on Tue Jan 12 2021 - 07:00:03 PST
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