[gmx-users] Re: hkl harker sections

lloyd riggs lloyd.riggs at gmx.ch
Sun Apr 1 15:00:08 CEST 2012


Thats what I was afraid off.  Small script might be able to do it with x1<N<x2, xyz coordinates and just ripping atoms from the index with those criteria?  Thanks,

-------- Original-Nachricht --------
> Datum: Sat, 31 Mar 2012 13:35:06 -0400
> Von: "Dr. Vitaly V. Chaban" <vvchaban at gmail.com>
> An: gmx-users at gromacs.org
> Betreff: [gmx-users] Re: hkl harker sections

> > Hello all,
> >
> > Does anyone know where to look to do a slice of my unit cell along
> sections (energies, forces etc...)  or to just give a list of all atoms in the
> slice.  Something like an h,k,l or x,y,z slice through a section.
> >
> > Stephan Watkins
> > --
> I believe the only way is to construct the index file by hand.
> Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
> Univ. Rochester, Rochester, New York 14627-0216
> -- 
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