From owner-chemistry@ccl.net Tue Aug  9 09:12:00 2011
From: "Dan Maftei dan.maftei=uaic.ro" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL:G: Molecular dynamics in materials
Message-Id: <-45230-110809020947-32115-+/EbPwLwHMxpl7ZvwtHawg{:}server.ccl.net>
X-Original-From: Dan Maftei <dan.maftei^^^uaic.ro>
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Date: Tue, 09 Aug 2011 09:09:32 +0300
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Sent to CCL by: Dan Maftei [dan.maftei:+:uaic.ro]
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Dear Olalla,

Here is a list of codes I've used to model some crystalline metal oxides:
1. DL_POLY. Version 2 became now DL_POLY CLASSIC and is available open
source trough CCPForge (http://ccpforge.cse.rl.ac.uk/gf/). Improved
versions 3 and 4 are also available upon registration
(http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/index.shtml). A quite
nice GUI also exists, except it is written in Java and doesn't make use
of the 3D capabilities of your graphic card. To visualize atomic
trajectories recorded in a Molecular Dynamics simulation, as well as to
compute radial distribution functions, atomic displacement and so on, a
better choice is VMD (Visual Molecular Dynamics) and it's DL_POLY 2/3
plugin (included "out of the box").

2. GULP (http://projects.ivec.org/gulp/). I'd recommend GULP for "static
calculations", i.e. structural optimization, potential testing and
fitting to measured properties, defect calculations, phase transitions
and so. If interested in Molecular Dynamics in ionic materials you
should consider DL_POLY, which performs better/faster.
GDIS (http://gdis.sourceforge.net/) is a nice GUI designed to work with
GULP, unfortunately it's (a bit?) outdated and poorly maintained.

3. MOLDY (http://www.ccp5.ac.uk/moldy/moldy.html). It looks similar to
DL_POLY but supports only pair potentials, is written in C (could be
slower?) and has a MPI implementation whose compilation should be
straightforward on a gcc/mpich2 enabled Linux.

You'll also find these codes are the most cited in papers reporting
atomistic simulations of materials.

Regards,
Dan.

Pe 07.08.2011 12:51, Olalla Nieto Faza faza]=[uvigo.es a scris:
> 
> Sent to CCL by: Olalla Nieto Faza [faza{}uvigo.es]
> I'm interested in performing some molecular dynamics simulations in
> materials (both crystalline and amorphous phases) using interatomic
> potentials (not ab-initio MD).
> Do you know of any available code (either commercial or not) that could
> be suitable for this, or do you use our own programs for this?
> 
> 
> Regards,
> 
> Olalla
> 


-- 
Dan Maftei,
Assistant Professor,
Faculty of Chemistry/Department of Chemistry
University Alexandru Ioan Cuza Iasi
Bd. Carol 1, Nr. 11, 700506 Iasi, Romania

Tel: +40 232 201307
E-mail(s):
dan.maftei * chem.uaic.ro
dan.maftei * uaic.ro

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