[CPMD-list] System co-ordinates

[Axel Kohlmeyer]

On Fri, 18 Apr 2003 03:41:30 -0700 (PDT)  Keta Jones wrote:

> Dear All,
> 
> I want to study some water molecules i.e. 30 water
> molecules, but for writing an input file for CPMD
> simulation, one needs the coordinates of 30 water
> molecules.I will appreciate if someone kindly help
> me how to get the coordinates.If classical MD is the
> solution,please tell me the alternate methods as I
> have no classical code for this.I am new to this area.

well, there are several classical md codes available 
for free. some of them are fairly easy to use, come
with good manuals and are a very good introduction 
to molecular dynamics (and you can learn much faster,
since classical md is so much faster).
just have a look at some of the chemistry
link collections )or do a web search). 

from my experience, getting a reasonable, pre-equilibrated
structure is a prerequisite for a meaningful cpmd simulation
of a liquid, especially for a highly polar and structured 
liquid like water.

btw, i recently prepared a introductory exercise for doing
cpmd simulations of a hydronium ion in water. if you are
interested, please get back to me. i can send you the
exercise sheet and some example input files.

cheers,
	axel.





> 
> Thanks in advance,
> Keta
> 
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--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.