From owner-chemistry@ccl.net Fri Oct 3 08:03:01 2014 From: "berger%a%chem.helsinki.fi" To: CCL Subject: CCL: cif file -> full unit cell Message-Id: <-50547-141003074413-21762-HKmCiUfuy7+mnAxPOfZzNg#%#server.ccl.net> X-Original-From: berger!A!chem.helsinki.fi Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Fri, 3 Oct 2014 14:44:03 +0300 MIME-Version: 1.0 Sent to CCL by: berger%x%chem.helsinki.fi Der CCLers, I am searching for a tool (linux/text based prefered) which can read in a CIF file and generate to full unit cell contants from it (prefenentially in crystalographic coordinates). Thank you R. Berger From owner-chemistry@ccl.net Fri Oct 3 08:38:01 2014 From: "Prashant Kumar prashantkbio:_:gmail.com" To: CCL Subject: CCL: cif file -> full unit cell Message-Id: <-50548-141003083642-24686-4EM9QGQhDz/0cFr3r52v3g*|*server.ccl.net> X-Original-From: Prashant Kumar Content-Type: multipart/alternative; boundary=089e01160df2e97b0a050483fb90 Date: Fri, 3 Oct 2014 14:36:17 +0200 MIME-Version: 1.0 Sent to CCL by: Prashant Kumar [prashantkbio=gmail.com] --089e01160df2e97b0a050483fb90 Content-Type: text/plain; charset=UTF-8 Hi, You can use Mercury and it's free. Please follow the link ( http://www.ccdc.cam.ac.uk/Solutions/FreeSoftware/Pages/FreeMercury.aspx). Best, Prashant On Fri, Oct 3, 2014 at 1:44 PM, berger%a%chem.helsinki.fi < owner-chemistry(a)ccl.net> wrote: > > Sent to CCL by: berger%x%chem.helsinki.fi > Der CCLers, > > I am searching for a tool (linux/text based prefered) which can read in a > CIF file and generate to full unit cell contants from it (prefenentially > in crystalographic coordinates). > > Thank you > R. Berger> > > --089e01160df2e97b0a050483fb90 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi,

You can use Mercury and it's fr= ee. Please follow the link (http://www.ccdc.cam.ac.uk/Solutions/Fr= eeSoftware/Pages/FreeMercury.aspx).

Best,

Prashant

On Fri, Oct 3, 2014 at 1:44 PM, berger%a%chem.helsinki.fi <owner-chemistry(a)ccl.= net> wrote:

Sent to CCL by: berger%x%chem.helsinki.fi
Der CCLers,

I am searching for a tool (linux/text based prefered) which can read in a CIF file and generate to full unit cell contants from it (prefenentially in crystalographic coordinates).

Thank you
=C2=A0 R. Berger



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY(a)ccl.n= et or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

E-mail to administrators: CHEM= ISTRY-REQUEST(a)ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

Subscribe/Unsubscribe:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--089e01160df2e97b0a050483fb90-- From owner-chemistry@ccl.net Fri Oct 3 10:08:00 2014 From: "Boateng Isaac Wiafe boatengisaacwiafe|*|yahoo.com" To: CCL Subject: CCL: Help on bulk modulus calculation of an orthorhombic LaFeO3 system Message-Id: <-50549-141003100501-12084-5PjRBQfkPhTV3Tai6Kuqpw[A]server.ccl.net> X-Original-From: Boateng Isaac Wiafe Content-Type: multipart/alternative; boundary="----=_Part_340693_1262967108.1412345070067" Date: Fri, 3 Oct 2014 14:04:30 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Boateng Isaac Wiafe [boatengisaacwiafe*|*yahoo.com] ------=_Part_340693_1262967108.1412345070067 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear All, Could anyone please assist me in knowing how to calculate the bulk modulus = of an orthorhombic LaFeO3 system using quantum espresso suite? Thanks Regards Isaac Wiafe Boateng =C2=A0 ------=_Part_340693_1262967108.1412345070067 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear All,

Could anyone please assist me in knowing how to cal= culate the bulk modulus of an orthorhombic LaFeO3 system using quantum espr= esso suite? Thanks

Regards

Isaac Wiafe Boateng


 

------=_Part_340693_1262967108.1412345070067-- From owner-chemistry@ccl.net Fri Oct 3 10:42:00 2014 From: "Mehdi Esrafili m_esrafili^yahoo.com" To: CCL Subject: CCL: cif file -> full unit cell Message-Id: <-50550-141003103758-25505-7Z8Unu67elR0eX/wrmpP6w[#]server.ccl.net> X-Original-From: Mehdi Esrafili Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Fri, 3 Oct 2014 07:37:52 -0700 MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili(-)yahoo.com] Dear Berger; You may use "Mercury" program for generating full unit cell from a cif file. It is free of charge.   ------------------------------------------------------------------------------------------------------------------------------   `The man who makes no mistakes does not usually make anything.'                                   Edward John Phelps (1822-1900) ------------------------------------------------------------------------------------------------------------------------------ Mehdi D. Esrafili, Ph.D. Assistant Professor of Physical Chemistry  Current address: Department of Chemistry, Faculty of Basic Sciences,University of Maragheh, Iran. E-mail 1: m_esrafili[#]yahoo.com E-mail 2: esrafili[#]maragheh.ac.ir ------------------------------------------------------------------------------------------------------------------------------ -------------------------------------------- On Fri, 10/3/14, berger%a%chem.helsinki.fi wrote: Subject: CCL: cif file -> full unit cell To: "Esrafili, Mehdi D " Date: Friday, October 3, 2014, 4:44 AM Sent to CCL by: berger%x%chem.helsinki.fi Der CCLers, I am searching for a tool (linux/text based prefered) which can read in a CIF file and generate to full unit cell contants from it (prefenentially in crystalographic coordinates). Thank you   R. Berger                     From owner-chemistry@ccl.net Fri Oct 3 11:17:00 2014 From: "Daniel Casimir casimir.daniel**gmail.com" To: CCL Subject: CCL: cif file -> full unit cell Message-Id: <-50551-141003105025-489-OIx7Prv3tRih/ECs50966w|*|server.ccl.net> X-Original-From: Daniel Casimir Content-Type: multipart/alternative; boundary=001a113a49921ef4c0050485dafb Date: Fri, 3 Oct 2014 10:50:20 -0400 MIME-Version: 1.0 Sent to CCL by: Daniel Casimir [casimir.daniel,gmail.com] --001a113a49921ef4c0050485dafb Content-Type: text/plain; charset=UTF-8 gdis maybe? http://gdis.seul.org/ On Fri, Oct 3, 2014 at 7:44 AM, berger%a%chem.helsinki.fi < owner-chemistry]^[ccl.net> wrote: > > Sent to CCL by: berger%x%chem.helsinki.fi > Der CCLers, > > I am searching for a tool (linux/text based prefered) which can read in a > CIF file and generate to full unit cell contants from it (prefenentially > in crystalographic coordinates). > > Thank you > R. Berger> > > --001a113a49921ef4c0050485dafb Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

On Fri, Oct 3, 2014 at 7:44 AM, berger%a%chem.helsinki.fi <owner-chemistry]^[ccl.net> wrote:

Sent to CCL by: berger%x%chem.helsinki.fi
Der CCLers,

I am searching for a tool (linux/text based prefered) which can read in a CIF file and generate to full unit cell contants from it (prefenentially in crystalographic coordinates).

Thank you
=C2=A0 R. Berger



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY]^[ccl.n= et or use:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

E-mail to administrators: CHEM= ISTRY-REQUEST]^[ccl.net or use
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message=

Subscribe/Unsubscribe:
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--001a113a49921ef4c0050485dafb-- From owner-chemistry@ccl.net Fri Oct 3 14:00:00 2014 From: "Alberto Otero de la Roza alberto*fluor.quimica.uniovi.es" To: CCL Subject: CCL: cif file -> full unit cell Message-Id: <-50552-141003133618-17261-U3plCQ6WozGKgc2ShTbHJA|-|server.ccl.net> X-Original-From: Alberto Otero de la Roza Content-disposition: inline Content-type: text/plain; charset=us-ascii Date: Fri, 03 Oct 2014 11:34:48 -0600 MIME-version: 1.0 Sent to CCL by: Alberto Otero de la Roza [alberto ~ fluor.quimica.uniovi.es] There's critic2 (http://gatsby.ucmerced.edu/wiki/Critic2). Just write an input file like: crystal bleh.cif write bleh.incritic and run it through critic2. You'll get the cell parameters and atomic positions in crystallographic coordinates inside the bleh.incritic file. You can write a bunch of other output formats as well. > Sent to CCL by: berger%x%chem.helsinki.fi > Der CCLers, > > I am searching for a tool (linux/text based prefered) which can read in a > CIF file and generate to full unit cell contants from it (prefenentially > in crystalographic coordinates). > > Thank you > R. Berger> > > From owner-chemistry@ccl.net Fri Oct 3 14:43:00 2014 From: "Close, David M. CLOSED a mail.etsu.edu" To: CCL Subject: CCL: cif file -> full unit cell Message-Id: <-50553-141003135234-18091-oaST1ZfkIX5ERrKFo8gb9g!=!server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 3 Oct 2014 17:52:27 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED%a%mail.etsu.edu] Prof. Berger: This problem comes up from time to time. I wrote a program based on old crystallographic programs like ORTEP, and ORFEE that allows you to generate as many unit cells as you need, based on the xyz coordinates of the atoms, and the symmetry of the unit cell. The program was drawcrys, and is on the CCL archive. The output can be viewed in GaussView, or ChemCraft, etc. If you don't have a compiled version, I could easily generate output for you if you have the specifications of the unit cell. Regards, Dave Close. -----Original Message----- > From: owner-chemistry+closed==etsu.edu##ccl.net [mailto:owner-chemistry+closed==etsu.edu##ccl.net] On Behalf Of berger%a%chem.helsinki.fi Sent: Friday, October 03, 2014 7:44 AM To: Close, David M. Subject: CCL: cif file -> full unit cell Sent to CCL by: berger%x%chem.helsinki.fi Der CCLers, I am searching for a tool (linux/text based prefered) which can read in a CIF file and generate to full unit cell contants from it (prefenentially in crystalographic coordinates). Thank you R. Bergerhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Fri Oct 3 16:20:00 2014 From: "Barry Hardy barry.hardy:+:vtxmail.ch" To: CCL Subject: CCL: OpenTox USA 2015 Message-Id: <-50554-141003134423-17622-xjgjFhMcfDCqeif7H39hEg(!)server.ccl.net> X-Original-From: Barry Hardy Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Fri, 03 Oct 2014 19:44:15 +0200 MIME-Version: 1.0 Sent to CCL by: Barry Hardy [barry.hardy[A]vtxmail.ch] I am pleased to announce the program for the OpenTox USA 2015 meeting which will take place 10-12 Feburary at Johns Hopkins, Baltimore. The goal of the meeting is to discuss and develop important components for driving 21st century approaches to safety assessment forward. We assume that collaboration driven by an open global platform and open standards will be a key success factor. Integrating heterogenous evidence supported by a common knowledge framework and ecosystem of tools and partners will enable practical application, judgements and decisions including industrial application and regulatory acceptance. The program will involve conference sessions and associated hands-on workshops, poster session and knowledge cafes. The main themes of the meeting are: Data Science, facilitated by Barry Hardy (Douglas Connect) Adverse Outcome Pathways, facilitated by Stephen Edwards (US EPA) Exposure Modelling, facilitated by Tim Pastoor (Syngenta) Integrating Evidence and Analysis, facilitated by Thomas Hartung (Johns Hopkins) Risk Assessment & Management Applications, facilitated by Grace Patlewicz (Du Pont) We are open for submission of abstracts for consideration for the program. Further information on the program can be found at http://www.opentox.com/events/opentox-usa-2015 On behalf of the OpenTox Community and the Organising Committee. best regards Barry Hardy Douglas Connect GmbH Baermeggenweg 14 4314 Zeiningen Switzerland