CCL: AminoAcid Rotamer Analysis
- From: "Konrad Hinsen"
<hinsen~~cnrs-orleans.fr>
- Subject: CCL: AminoAcid Rotamer Analysis
- Date: Mon, 15 Oct 2007 03:08:50 -0400
Sent to CCL by: "Konrad Hinsen" [hinsen^^cnrs-orleans.fr]
On 13.10.2007, at 01:57, Cesar Millan pachequin:-:gmail.com wrote:
> Hi everyone! I have a couple of protein dynamics made by CHARMM (dcd
format)
> and I want to do a dihedral analysis of the aminoacids on my protein. I
knew a
> program called Dials and Windows that could this kind of analysis, but it
only
> runs on SGI machines.
> Does anyone knows any free software that could realize this kind of
> analysis on linux machines?
The Molecular Modelling Toolkit, available freely at
http://dirac.cnrs-orleans.fr/MMTK/
lets you write this kind of analysis programs in a few lines of Python code.
What it does for you is
reading the trajectory file and calculating the dihedral angles. What you have
to do yourself is plug
these two actions together and decide about the formatting of the output. Once
you have some
experience with MMTK, it will take you less time to write your analysis program
than to search for
an existing one.
--
---------------------------------------------------------------------
Konrad Hinsen
Centre de Biophysique Molculaire, CNRS Orlans
Synchrotron Soleil - Division Expriences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: hinsen,+,cnrs-orleans.fr
---------------------------------------------------------------------