Subject: Summary: Materials builders

From: [email-masked]
Date: Tue, 27 Oct 1998 14:45:01 +0100

Dear colleagues,

My request for information on materials builders was met with 
a lot of good suggestions. They are summarized below; thanks
to everyone!

Ole Swang

Date: Fri, 23 Oct 1998 12:52:43 +0200 (MDT)
From: "Alexander Bagatur'yants" <[email-masked]>
To: [email-masked]
Subject: Re: CCL:Materials builder

Dear Ole,

I can recommend you the Moldraw program by 

Piero Ugliengo, Davide Viterbo
Dipartimento di Chimica IFM
Via P. Giuria, 7. I-10125 Torino. ITALY
Giacomo Chiari
Dipartimento di Scienze Mineralogiche e Petrologiche
Via V. Caluso, 37. I-10125 Torino. ITALY

http://www.ch.unito.it/ifm/fisica/moldraw/moldraw.html

This program is free, available from the above site, and makes what you 
need (on a PC).

Best wishes,
Yours
Sasha

PS: If you find something better, please, let me know!

===========================================================
#         Prof. Alexander A. Bagatur'yants                #
# Photochemistry Center, Russian Academy of Sciences,     #
# ul. Novatorov 7a, Moscow, 117421, Russia                #
# Phone: (007)-(095)-433-5325 h. (007)-(095)-936-2588 o.  #
# Fax: (007)-(095)-936-1255; e-mail: [email-masked] #
# Home page: http://www.icp.rssi.ru/eng/rwhfram.htm       #
#---------------------------------------------------------#
# Till November 17, 1998                                  #
# Department of Chemistry, Faculty of Science,            #
# University of Tromsoe, 9037 Tromsoe, Norway,            #
# Phone: +47-77-64-52-05; e-mail: [email-masked]       #
===========================================================

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From: [email-masked]
Subject: Re: CCL:Materials builder
To: [email-masked]
Date: Fri, 23 Oct 1998 06:48:17 -0400 (EDT)
Cc: [email-masked]
X-Mailer: ELM [version 2.4 PL24/POP]

[email-masked] wrote:
> 
> Dear fellow computational chemists,
> 
> I am looking for software for building solid-state structures, 
> ie. building a unit cell and visualizing the extended structure. 
> MSI sells this kind of software, are there any others, commercial 
> or not? Any information is appreciated. I will summarize if asked.
> 
I worked on such a software: it takes fractional coordinates 
(the typical output of X-ray diffraction) and unit cell parameters
(dimensions and symmetry). The software is GUI based, 
user-friendly. It runs under Microsoft Windows 95/NT.
See www.PrimeC.com, or send email to [email-masked].

(Conflict of intertest claim: I have connection with PrimeColor Software, 
Inc. (www.PrimeC.com), which is going to distribute the software).
Hope it helps.
Thanks.
Weigen Liang

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From: "Smith JA (Jack)" <[email-masked]>
To: "[email-masked]'" <[email-masked]>
Subject: RE: Materials builder
Date: Fri, 23 Oct 1998 07:09:29 -0500
X-Mailer: Internet Mail Service (5.0.1458.49)

> I am looking for software for building solid-state structures, 
> ie. building a unit cell and visualizing the extended structure. 
> MSI sells this kind of software, are there any others, commercial 
> or not? Any information is appreciated. I will summarize if asked.
> 
> Ole Swang
> 
The Macintosh version of the CAChe (Oxford Molecular) can do this.  I
believe MOLDEN can display extended structures, but not build them
(short of editing the input file).

- Jack

-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-
 Jack A. Smith             ||
 Union Carbide             || Phone:  (304) 747-5797
 Catalyst Skill Center     || FAX:    (304) 747-4672
 P.O. Box 8361             || 
 S. Charleston, WV  25303  || [email-masked]
-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-

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======================

X-Sender: [email-masked]
X-Mailer: Windows Eudora Light Version 3.0.1 (32)
Date: Fri, 23 Oct 1998 14:13:17 +0200
To: [email-masked]
From: Razvan CARACAS <[email-masked]>
Subject: visualizing software

Dear Ole Swang,

There are other softwares doing this. You should have a look at 
http://www.iucr.ac.uk
and follow the link SINCRIS which will lead you to a library of sowtwares.

MSI is for Unix

For Windows3.11 you have WAtoms and for Dos Atoms both by Eric Dowty
A similar package exists (probably by the same author) to draw morphologies.

For Mac you have CrystalDesigner 

All are for money.

I have worked With MSI (Cerius) and (W)Atoms. They are both OK. 
You have also in the ICSD Retrieve a crystal visualizer (bad!)

For "artistic" images of structures, I have done a small software package
which allows you to generate *.dxf files starting either from output of
(W)Atoms or from a cartesian list of atoms. The dxf files may be imported
in any 3D rendering package, and I assure you that (working with 3DStudio,
for example) you will obtain excellent images.
N.B. My software is free, it is enough to ask for it.

Best regards,
Razvan Caracas
Universite Catholique de Louvain
Laboratoire de Geologie			e-mail: [email-masked]
3, place Louis Pasteur			tel: 0032 10 47.28.55
1348 Louvain-la-Neuve    		fax: 0032 10 47.24.29
Belgium						

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From: "Leslie Glasser" <[email-masked]>
Organization:  CHEMISTRY -  WITS UNIVERSITY
To: [email-masked]
Date:          Fri, 23 Oct 1998 14:37:33 GMT + 2:00
Subject:       Re: CCL:Materials builder
Priority: normal
X-mailer: Pegasus Mail v3.22

> I am looking for software for building solid-state structures, 
> ie. building a unit cell and visualizing the extended structure. 
> MSI sells this kind of software, are there any others, commercial 
> or not? Any information is appreciated. I will summarize if asked.

Try Atoms for Windows, Shape Software
Eric Dowty E-mail [email-masked]   
Leslie ==============================================================
(Prof.) Leslie Glasser                     Dept. of Chemistry    
E-mail: [email-masked]      Univ. of Witwatersrand     
Tel: Intl + 27 11 716-2070                 P. O. WITS 2050            
Fax: Intl + 27 11 339-7967                 South Africa               
Home Pages:  University      http://sunsite.wits.ac.za
             Chemistry       http://www.chem.wits.ac.za
====================================================================== 

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ender: [email-masked]
Date: Fri, 23 Oct 1998 14:01:51 +0100
From: "Dr. Peter Bladon" <[email-masked]>
Reply-To: [email-masked]
Organization: University of Strathclyde
X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX 6.5 IP32)
To: [email-masked]
Subject: Re: CCL:Materials builder

Dear Ole Swang,

The molecular modelling package INTERCHEM has a facility for replicating
ths asymmetric unit of a crystal structure, either to produce a single
unit cell, or to give a network of unit cells.  It takes in data in the
formats of the Cambridge data base.  I suppose that you could construct
data in these formats.

See the web page:

http://interchem.chem.strath.ac.uk/inter/interprobe.html

Yours sincerely,

Peter Bladon

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X-Mailer: exmh version 2.0.1 12/23/97
To: [email-masked]
Subject: Re: CCL:Materials builder 
Date: Fri, 23 Oct 1998 15:29:21 +0200
From: Regis Gautier <[email-masked]>

CaRine 3.0 do this kind of thing.
More informations can be obtain at : [email-masked]

--------------------------------------------------------------
 Regis GAUTIER
 Laboratoire de Chimie du Solide et Inorganique Moleculaire
 UMR CNRS 6511 - Universite de Rennes 1, Campus de Beaulieu
 35042 Rennes Cedex, FRANCE; E-mail: [email-masked]
 Tel: 33 2 99 28 67 78; Fax: 33 2 99 63 57 04
---------------------------------------------------------------

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From: Keith Refson <[email-masked]>
Date: Fri, 23 Oct 1998 14:33:32 +0100 (BST)
To: [email-masked]
Subject: CCL:Materials builder
X-Mailer: VM 6.62 under Emacs 20.3.1

[email-masked] writes:

 > I am looking for software for building solid-state structures, 
 > ie. building a unit cell and visualizing the extended structure. 
 > MSI sells this kind of software, are there any others, commercial 
 > or not? Any information is appreciated. I will summarize if asked.

There's also the surface science shell (despite the name it does 3D
structures).  It requires AVS.

http://www.dl.ac.uk/CCP/CCP3/SHELL/shell.html

Keith Refson

-- 
------------------------------------------------------------------------------
Email: Keith.Refson@  | Tel: +44 1865 272026 | Dr Keith Refson,              |
       earth.ox.ac.uk | Fax: +44 1865 272072 | Dept of Earth Sciences        |
Spam:            [email-masked]         | Parks Road, Oxford OX1 3PR, UK|
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Subject: RE: CCL
To: [email-masked]
Date: Fri, 23 Oct 1998 16:48:27 +0200 (MDT)
Cc: [email-masked] (Gijs Schaftenaar)
X-Mailer: ELM [version 2.4 PL25]
From: Gijs Schaftenaar <[email-masked]>

Dear Ole Swang,

> 
> 
> Dear fellow computational chemists,
> 
> I am looking for software for building solid-state structures, 
> ie. building a unit cell and visualizing the extended structure. 
> MSI sells this kind of software, are there any others, commercial 
> or not? Any information is appreciated. I will summarize if asked.
> 

Molden can do these things. 

URL: http://www.caos.kun.nl/~schaft/molden/molden.html

It creates a default set of cell parameters if there are none, and
you can change these with the spacegroup and the position/orientation
of the molecule in the cell. Via the z-matrix editor you can change
the molecule it self. Molden writes crystal information as cssr (chemx)
mol2, msf or shelx file. It can read the following formats containing
crystal information: cssr, fdat, shelx, mol2, msf, biosym arc & car

Regards,

Gijs Schaftenaar

-- 
    +----------------------------+-----------------------------------+
      Gijs Schaftenaar, Drs.     | CAOS/CAMM Center
      Email: [email-masked]  | University of Nijmegen
      URL  : http://www.caos.kun.nl/staff/schaft.html
      Tel. : +31 24 3653369      | Toernooiveld 1
      Fax  : +31 24 3652977      | 6525 ED Nijmegen, The Netherlands
    +-------- CAOS/CAMM is the Dutch National Node in EMBnet --------+

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From: "BAYARD Francois" <[email-masked]>
Organization: COMS
To: [email-masked]
Date: Mon, 26 Oct 1998 07:51:55 GMT+0100
Subject: Re: CCL:Materials builder
Reply-to: [email-masked]
X-Confirm-Reading-To: [email-masked]
X-pmrqc: 1
Priority: normal

> From:          [email-masked]
> Date:          Fri, 23 Oct 1998 11:28:47 +0200
> To:            [email-masked]
> Subject:       CCL:Materials builder

> 
> Dear fellow computational chemists,
> 
> I am looking for software for building
> solid-state structures, ie. building a unit cell
> and visualizing the extended structure. MSI sells
> this kind of software, are there any others,
> commercial or not? Any information is
> appreciated. I will summarize if asked.
> 
> 

We use actually Sybyl from Tripos which is able to do that job,
there is also a soft call Carine speciallized for that purpose.

Best regards

Francois BAYARD 

Laboratoire COMS - CNRS/CPE UMR 9986
Bat F308  CPE LYON 
43 Bd du 11 Novembre 1918 - BP2077
F-69616 VILLEURBANNE CEDEX - FRANCE       
-------------------------------
e-mail [email-masked] 
tel    (+33) 4 72 43 18 08
fax    (+33) 4 72 43 17 95
-------------------------------

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-------------------------------------------------------------------
Ole Swang                          Research Scientist, Dr. Scient.
-------------------------------------------------------------------
SINTEF Applied Chemistry, Dept. of Hydrocarbon Process Chemistry
P. O. Box 124 Blindern, N-0314 Oslo, Norway
Phone: +47 22 06 74 29  Fax: +47 22 06 73 50
Email: [email-masked]
URL: http://www.sintef.no/units/chem/catalysis_oslo/ole.html
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