From owner-chemistry;at;ccl.net Mon Dec 17 11:34:01 2007
From: "Jeff Hammond jeff.science{:}gmail.com" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL:G: NWchem visual program packages
Message-Id: <-35874-071217110407-3616-ING1h3kG2RvetexbP8L6YA|-|server.ccl.net>
X-Original-From: "Jeff Hammond" <jeff.science() gmail.com>
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Date: Mon, 17 Dec 2007 08:25:07 -0600
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Sent to CCL by: "Jeff Hammond" [jeff.science_._gmail.com]
ECCE is FREE program with visualization capability for both quantum
and classical simulations.  It works with NWChem and Gaussian.

Jeff

Website

http://ecce.pnl.gov/

Features

    * Support for building molecular models
          o Three-dimensional direct manipulation builder
          o Symmetry building operations and symmetry recognition
          o Periodic table interface with customizable atomic colors and ra=
dii
          o Manipulation and preparation of large molecular systems
for molecular dynamics calculations
          o Import and export of structures in a variety of standard
file formats
          o Infinite undo capability
          o User created libraries of molecular structures maintained
in a database
          o Over 7000 structures currently contained in the Structure
Library including complete sets of the standard amino acids and DNA
and RNA nucleotides.
    * Graphical user interface to a broad range of electronic
structure theory types. Supported codes currently are
          o NWChem
          o Gaussian 03=99
          o Gaussian 98=99
          o Amica.
    * Other codes are registered based on user requirements. Graphical
user interface for basis set selection
          o Over 240 basis sets are currently contained in the Basis Set Li=
brary
          o Basis set coverage can be specified for overall structure
or on an element-by-element basis
          o Exponents, coefficients, detailed reference and citation
information is available for each basis set
          o Export of basis sets to several computational code file
formats is possible.
    * Remote submission of calculations to UNIX and Linux
workstations, Linux clusters, and supercomputers. Supported queue
management systems are
          o LSF=99
          o PBS=99
          o NQE/NQS=99
          o LoadLeveler=99
          o Maui Scheduler.
    * Remote communications are handled using industry standard protocols
          o ssh/scp
          o telnet/ftp
          o rsh/rcp
          o Globus (developed by Argonne National Laboratory).
    * No installation beyond the computational code and the perl
scripting lanuage is required on the remote compute servers (including
no requirement for a "root" daemon).
    * Three-dimensional visualization and graphical display of
molecular data properties while jobs are running and after completion
          o Vibrational frequencies
          o Molecular orbitals
          o Spin and electron densities
          o Dipole, quadrupole, etc. moments
          o Mulliken charges
          o Geometry optimization steps
          o Energies
          o Molecular dynamics trajectories.
    * Support for importing results from NWChem, Gaussian 94=99,
Gaussian 98=99, and Gaussian 03=99 calculations run outside of the ECCE
environment.
    * Extensive web based help.


On Dec 17, 2007 6:47 AM, Oleksandr Oleksandras nablaoblada[#]yahoo.com
<owner-chemistry(_)ccl.net> wrote:
>
> Sent to CCL by: "Oleksandr  Oleksandras" [nablaoblada]-[yahoo.com]
> Hi, does anybody know any program (except WebMO) which can visualize NWch=
em output i.e. geometry optimization, frequencies, etc?
> Thank you
> Oleksandr