AMBER Archive (2008)

Subject: AMBER: multiple dihedral restraints using group

From: mkseo (seo_at_ualberta.ca)
Date: Mon Mar 31 2008 - 12:11:30 CDT

  Hello Amber Users,

I'd like to add multiple distance and dihedral restraints with defining
by a group of atoms in umbrella sampling.
I found the below message from old archive (2005) and it seems that
dihedral restraints with a group of atoms were not available in Amber
at that time.
How about it in AMBER 9?
Is this kind of restraint still not provide in Amber 9?

> I would like to add three dihedral restraints. Each
> > point of the dihedral angle is defined by a group of
> > atoms, rather than one atom. So for dihedral A-B-C-D,
> > A would be a group of atoms, B would be another group
> > of atoms, and so on...
>
> This sort of restraint is not provided in Amber. Only distance
restraints
> can refer to "groups" of atoms, rather than individual atoms.
>
> ...dac

Thanks

mikyung

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