Subject: Re: CCL:conformation generation from internal coordinates

From: [email-masked] (Eberhard von Kitzing)
Date: Fri, 4 Feb 94 14:25:25 +0100

>Hello,
>
>is there a program, that generates conformations from distances,
>angles and dihedrals if they are not given as a complete Z-Matrix
>(e.g. mopac input) ? It should use additional angles instead of missed
>dihedrals and detect or handle incomplete determination of the
>conformation.  
>
>My actual problem is a conformation described in an article using only
>distances and angles and I want to generate either a PDB or a MOPAC
>input file. I guess the given values are not sufficient to determine
>the conformation.

Perhaps you can transform the given angles into distances. A distance
geometry program may derive the space of consistent structures from this
set of distances.

-------------------------------------------------------------------------

Eberhard von Kitzing
Max-Planck-Institut fuer Medizische Forschung
Jahnstr. 29, D69120 Heidelberg, FRG

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