AMBER Archive (2008)

Subject: RE: AMBER: Select specific residues (leap)

From: Marta Rossini (marta.rossini_at_live.com)
Date: Mon Mar 31 2008 - 06:00:52 CDT

I'm sorry, but I already read these tutorials and I didn't find any example about the correct syntax to use in order to select entire residues (and not single atoms) on the basis of their residue numbers (and not names, that is, not "all" alanines and so on...)

> Date: Mon, 31 Mar 2008 12:31:39 +0200
> From: fyd_at_q4md-forcefieldtools.org
> To: amber_at_scripps.edu
> Subject: Re: AMBER: Select specific residues (leap)
>
> Quoting Marta Rossini <marta.rossini_at_live.com>:
>
> > I want to relax specific residues in a protein, but it's very
> > complicate to select them manually using xleap interface. Is there a
> > command to select specific residues (es: ALA32) in xleap or in
> > tleap too (since the function "relax" has been included in tleap)
> > and include them into a unit?
>
> Please see:
> http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php
> &
> http://q4md-forcefieldtools.org/Tutorial/leap.php
>
> regards, Francois
>
>
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