AMBER Archive (2008)

Subject: Re: AMBER: question about the improper torsion

From: Harry (Yicun) Ni (edycni_at_gmail.com)
Date: Mon Jul 14 2008 - 23:12:57 CDT

Thanks.However, in parm file, there are improper torsions as X-X-C-D,
when we assign a certain improper torsion, such as A to it,
> |
> C
> /
 \
> B
D
how do we know it should be A-B-C-D or B-A-C-D, for the two have
different improper dihedrals respectively? Thank you very much.

2008/7/12 David A. Case <case_at_scripps.edu>:

> On Fri, Jul 11, 2008, Harry (Yicun) Ni wrote:
>
> >
> > For an improper torsion as A (A-B-C-D)
> > |
> > C
> > / \
> > B D
> > Which two planes form the improper dihedral angle using in energy
> > calculation?
>
> Impropers are no different than "regular" torsions;
>
> > (ACB--ACD, ACB--BCD or BCD--ACD?) Thank you very much.
> ^^^^^^^^ this one.
>
> ...dac
>
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