Re: Molecular modeling program for debian beowulf
On Mon, Aug 02, 2004 at 02:41:36PM -0300, Javier O. Augusto wrote:
> Hi everyone,
>
> It happens that one of our lab is currently using a MS Windows based
> solution called "HyperChem", nothing wrong with MS based solutions ;)..
> but since we are trying to integrate all of the kind of cluster-aware
> tools from the departments over to the cluster I was wondering if anyone
> of you use this kind of molecular modeling program on beowulf
> enviroments. I have already done the google way and there are a bunch of
> gpl tools out there that seems to fit on our needs. I would apretiate to
> hear opinions from people with more expertise on this topic than me.
Here is the debian way:
$ apt-cache search molecule
garlic - A visualization program for biomolecules
garlic-doc - [Chemistry] a molecular visualization program - documents
gdis - molecular display
katomic - Atomic Entertainment game for KDE
mpqc - The Massively Parallel Quantum Chemistry Program
mpqc-support - Support programs and tools for MPQC
rasmol - molecule visualization and rendering
viewmol - A graphical front end for computational chemistry programs.
xbs - 3-d models and movies of molecules
$ apt-cache search Chemistry
garlic-doc - [Chemistry] a molecular visualization program - documents
ghemical - A GNOME molecular modelling environment
kalzium - chemistry teaching tool for KDE
libsc-dev - The Scientific Computing Toolkit (development version)
libsc5 - The Scientific Computing Toolkit
mpqc - The Massively Parallel Quantum Chemistry Program
units-filter - Parser for expressions concerning physical values
viewmol - A graphical front end for computational chemistry programs.
I guess it's not katomic you're looking for, but anyway ;)
Maybe mpqc could do the trick for you, but since I don't know the field at
all, I cannot really help you here.
Sorry, Mt.
--
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retiendra la leçon pour la prochaine fois.
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