From owner-chemistry@ccl.net Wed Jun 3 04:29:00 2009 From: "Joaquin Barroso Flores joaco_barroso(~)yahoo.com" To: CCL Subject: CCL: DFT+U Message-Id: <-39425-090603033419-29977-7jq+J5JjBhj9qQY+IcucEw===server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Type: multipart/alternative; boundary="0-180802751-1244010848=:63449" Date: Tue, 2 Jun 2009 23:34:08 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso : yahoo.com] --0-180802751-1244010848=:63449 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi!=0ADFT+U is also implemented in ABINIT=0A=0A=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0AJoaquin Barroso-Flores, Ph. D. = =0AFacultatea de Chimie=0AUniversitatea Babes-Bolyai=0ACluj-Napoca, Romania= =0A=0A=0Ahttp://joaquinbarroso.com=0Ahttp://joaquinbarroso.wordpress.com=0A= =0A=0ACorreo alterno:=0Ajoaquinbarroso''a''chem.ubbcluj.ro=0Ajoaquin.barros= o''a''gmail.com =0A"Blogastronom=EDa": http://joaquinbarroso.blogspot.com = =0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A=0A= =0A=0A=0A________________________________=0ADe: Raphael Ribeiro raphaelri[]= hotmail.com =0APara: "Flores, Joaquin Barroso -id#= 4bi-" =0AEnviado: mi=E9rcoles, 3 de junio, 2009 1:= 29:10=0AAsunto: CCL: DFT+U=0A=0A=0ASent to CCL by: "Raphael Ribeiro" [raph= aelri-*-hotmail.com]=0AIs VASP the only electronic structure code availabe = that can do DFT+U ?=0A=0AThanks=0ARaphael=0A=0A=0A=0A-=3D This is automatic= ally added to each message by the mailing script =3D-=0ATo recover the emai= l address of the author of the message, please change=0Athe strange charact= ers on the top line to the ]*[ sign. You can also=0Alook up the X-Original-Fr= om: line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY]*[ccl.net = or use:=0A=0A=0AE-mail= to administrators: CHEMISTRY-REQUEST]*[ccl.net or use=0A http://www.ccl= .net/cgi-bin/ccl/send_ccl_message=0A=0A=0A http= ://www.ccl.net/chemistry/sub_unsub.shtml=0A=0ABefore posting, check wait ti= me at: http://www.ccl.net=0A=0A=0AConferences:= http://server.ccl.net/chemistry/announcements/conferences/=0A=0ASearch Mes= sages: http://www.ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your mail= bounces from CCL with 5.7.1 error, check:=0A http://www.ccl.net/spamm= ers.txt=0A=0A=0A= =0A=0A =A1Obt=E9n la mejor experiencia en la web! Descarga gratis el n= uevo Internet Explorer 8. http://downloads.yahoo.com/ieak8/?l=3Dmx --0-180802751-1244010848=:63449 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi!
DFT+U is also implemented in ABINIT

=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Joaquin Barroso-F= lores, Ph. D.
Facultatea de Chimie
Universitatea Babes-Bolyai
Cl= uj-Napoca, Romania



Correo alterno:
joaquinba= rroso''a''chem.ubbcluj.ro
joaquin.barroso''a''gmail.com
"Bloga= stronom=EDa": http://joaquinbarroso.blogspot.com
=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D


De: Raphael Ribeiro raphaelri[]h= otmail.com <owner-chemistry]*[ccl.net>
Para: "Flores, Joaquin Barroso " <joaco_barr= oso]*[yahoo.com>
Enviado:<= /b> mi=E9rcoles, 3 de junio, 2009 1:29:10
Asunto: CCL: DFT+U


Sent to CCL by: "Ra= phael  Ribeiro" [raphaelri-*-hotmail.com]
Is VASP the only electron= ic structure code availabe that can do DFT+U ?

Thanks
Raphael
=


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Pi48bzpwPjwvbzpwPjwvcD4NCjwvZGl2Pg0KPC9kaXY+DQo8YnI+DQo8aHI+DQo8Zm9udCBmYWNl PSJBcmlhbCIgY29sb3I9IkdyYXkiIHNpemU9IjEiPkFjY2VscnlzIExpbWl0ZWQgKGh0dHA6Ly9h Y2NlbHJ5cy5jb20pPGJyPg0KUmVnaXN0ZXJlZCBvZmZpY2U6IDMzNCBDYW1icmlkZ2UgU2NpZW5j ZSBQYXJrLCBDYW1icmlkZ2UsIENCNCAwV04sIFVLPGJyPg0KUmVnaXN0ZXJlZCBpbiBFbmdsYW5k OiAyMzI2MzE2PGJyPg0KPC9mb250Pg0KPC9ib2R5Pg0KPC9odG1sPg0K --_000_EE8966014EBA5348A755E214AFCA7226815CB189exch1hiaccelrys_-- From owner-chemistry@ccl.net Wed Jun 3 07:15:00 2009 From: "Jose R. Valverde jrvalverde-.-cnb.csic.es" To: CCL Subject: CCL: QCPE Message-Id: <-39427-090603064917-32680-C3FziTqo1U+7nPBTpmCRXg[a]server.ccl.net> X-Original-From: "Jose R. Valverde" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Wed, 3 Jun 2009 11:57:24 +0200 Mime-Version: 1.0 Sent to CCL by: "Jose R. Valverde" [jrvalverde|a|cnb.csic.es] Dear all, I have been trying to access QCPE for several years now with no success. Does anybody know what is its current status? Also, it contained a wealth of interesting (if aged) code, which was largely public domain and is now very difficult (if not impossible) to find on the Net. I think it would be interesting (if only for historical preservation) to recover the contents of QCPE. Is there any way to recover software that was once available through QCPE? I wouldn't mind setting up a public FTP/WWW repository to make all that code available once again, if that is possible. Yours, j -- EMBnet/CNB Scientific Computing Service Solving all your computer needs for Scientific Research. http://bioportal.cnb.csic.es http://www.es.embnet.org From owner-chemistry@ccl.net Wed Jun 3 09:06:00 2009 From: "Jacco van de Streek vandestreek-x-avmatsim.de" To: CCL Subject: CCL: Amino Acid Polymorphism. Message-Id: <-39428-090603085607-19668-MTxAZt+X4LwM6c4pQFPJpA-.-server.ccl.net> X-Original-From: Jacco van de Streek Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Wed, 03 Jun 2009 14:14:24 +0200 MIME-Version: 1.0 Sent to CCL by: Jacco van de Streek [vandestreek%x%avmatsim.de] Ed Brothers ChicoraEd**gmail.com wrote: > I have recently become interested in predicting the relative energies > of various polymorphs of drugs and/or amino acids, in order to > validate some new PBC work my coworkers and I have done. For > example, there are three polymorphs of crystallized glycine, and we'd > like to see if our tools can predict the relative stabilities (or at > least get the correct order) of the three crystal structures. > > To do this validation, we are looking for a data set. Specifically, > what we would love to find would be a set of crystal geometries (with > translation vectors) for a given compound along with experimental > relative energies or at least energy ordering. I started poking > around in the literature to find such as set, and rapidly found the > volume of literature on this topic daunting. > > Because of this I'd like to appeal to the expertise of the CCL. Is > there a standard test case for this, or can someone recommend a valid > test set? Dear Dr Brothers, calculating the relative stabilities of two polymorphs is extremely difficult, because energy differences between two polymorphs are smaller than the error bars on most calculation methods, including most ab initio based methods. Moreover, these methods only yield the energy at 0 K, whereas polymorphs often change stability order as a function of temperature (and pressure); if the change in stability occurs at a temperature below room temperature, your calculations may appear to give the wrong result. And given two crystal structures, a random-number generator would predict the "correct" stability order 50% of the time (if you don't specify at which temperature, the success rate of a random-number generator is even much greater than 50%, closer to 75%). To really prove that your energy calculations are accurate, you would have to do a full polymorph prediction, generating thousands of hypothetical crystal structures in all 230 space groups, and then prove that your energy method picks out the correct experimental polymorphs as the most stable ones, at least at 0 K. Amino acids have additional problems: many crystallise with two molecules in the asymmetric unit (a problem for some computational methods) and some probably crystallise as hydrates. Especially calculating the relative stability of a hydrate and an anhydrate is going to be challenging, as the change in chemical composition leads to an unknown change in the energy offsets of the two systems. None of this is insurmountable, but it makes life very complicated. Some possible further reading: G. M. Day et al. (2009) "Significant Progress in Predicting the Crystal Structures of Small Organic Molecules--a Report on the Fourth Blind Test", Acta Cryst. B65, 107-125. K. R. Mitchell-Koch & A. J. Matzger (2007) "Evaluating Computational Predictions of the Relative Stabilities of Polymorphic Pharmaceuticals" J. Pharm. Sci. 2121-2129. (This paper lists the energies and relative stabilities of six polymorphic systems, but the crystal structures are very big.) C. H. Gorbitz, K. Vestli & R. Orlando (2009) "A Solution to the Observed Z' = 2 Preference in the Crystal Structures of Hydrophobic Amino Acids", Acta Cryst. B65, 393-400. (I have not read this paper, but the synopsis states that ab initio calculations were used and the paper may contain references that are of interest to you.) M. A. Neumann & M.-A. Perrin (2005) "Energy Ranking of Molecular Crystals Using Density Functional Theory Calculations and an Empirical van der Waals Correction", J. Phys. Chem. B 109, 15531-15541. Possible conflict of interest warning: I work for "Avant-garde Materials Simulation", which is the company that sells GRACE, the software that predicted all four crystal structures of the 4th Crystal Structure Prediction Blind Test correctly. Dr M. A. Neumann is my line manager. Best wishes, -- Dr Jacco van de Streek Senior Scientist Avant-garde Materials Simulation Freiburg im Breisgau, Germany From owner-chemistry@ccl.net Wed Jun 3 10:34:01 2009 From: "Stephen Bowlus chezbowlus ~ comcast.net" To: CCL Subject: CCL: QCPE Message-Id: <-39429-090603102624-22393-pxs5hUKtYdTk6KoZ1H85lQ%a%server.ccl.net> X-Original-From: Stephen Bowlus Content-Type: multipart/alternative; boundary=Apple-Mail-1--556006893 Date: Wed, 3 Jun 2009 07:26:05 -0700 Mime-Version: 1.0 (Apple Message framework v935.3) Sent to CCL by: Stephen Bowlus [chezbowlus%%comcast.net] --Apple-Mail-1--556006893 Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Content-Transfer-Encoding: 7bit Hello, QCPE is moribund, but there is a caretaker/curator for the existing code collection. Last spring I was able to recover a submission (it is now in the CCL archive). My correspondent for this was Carolyn Huffman: > Carolyn Huffman email:qcpe#indiana.edu > QCPE http://qcpe.chem.indiana.edu > Chemistry Dept. phone (812)855-4784 > Indiana University fax (812)855-8300 > 800 E.Kirkwood Ave. > Bloomington, IN 47405-7102 If this email no longer works, try contacting the chemistry department address; they forwarded my original message to Dr. Huffman. At the time I submitted my code to CCL, Jan Labanowski (our respected unModerator) indicated an interest in working with IU/QCPE to make the collection accessible. You may wish to work with him to see whether there has been any progress on this front. Cheers, Steve On Jun 3, 2009, at 2:57 AM, Jose R. Valverde jrvalverde-.-cnb.csic.es wrote: > > Sent to CCL by: "Jose R. Valverde" [jrvalverde|a|cnb.csic.es] > Dear all, > > I have been trying to access QCPE for several years now with no > success. > > Does anybody know what is its current status? > > Also, it contained a wealth of interesting (if aged) code, which > was largely public domain and is now very difficult (if not > impossible) > to find on the Net. I think it would be interesting (if only for > historical > preservation) to recover the contents of QCPE. > > Is there any way to recover software that was once available through > QCPE? > > I wouldn't mind setting up a public FTP/WWW repository to make all > that code available once again, if that is possible. > > Yours, > j > -- > EMBnet/CNB > Scientific Computing Service > Solving all your computer needs for Scientific > Research. > > http://bioportal.cnb.csic.es > http://www.es.embnet.org > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/> > --Apple-Mail-1--556006893 Content-Type: text/html; charset=US-ASCII Content-Transfer-Encoding: quoted-printable Hello,

QCPE = is moribund, but there is a caretaker/curator for the existing code = collection.  Last spring I was able to recover a submission (it is = now in the CCL archive).  My correspondent for this was Carolyn = Huffman:

Carolyn Huffman =           email:qcpe#indiana.edu
QCPE   =                     =      http://qcpe.chem.indiana.eduChemistry Dept. =            phone = (812)855-4784
Indiana University =         fax =  (812)855-8300
800 E.Kirkwood Ave. =  

Sent to CCL by: "Jose R. Valverde" = [jrvalverde|a|cnb.csic.es]
Dear all,

I have = been trying to access QCPE for several years now with = no
success.

Does anybody know what is its = current status?

Also, it contained a wealth of = interesting (if aged) code, which
was largely public domain and is = now very difficult (if not impossible)
to find on the Net. I think it = would be interesting (if only for historical
preservation) to recover = the contents of QCPE.

Is there any way to recover = software that was once available through
QCPE?

I = wouldn't mind setting up a public FTP/WWW repository to make all
that = code available once again, if that is possible.

= Yours,
= = = = j
--
EMBnet/CNB
= Scientific Computing Service
Solving all your computer needs = for Scientific
Research.

http://bioportal.cnb.csic.es
= = =  http://www.es.embnet.org



-=3D This is = automatically added to each message by the mailing script =3D-
To = recover the email address of the author of the message, please = change
the strange characters on the top line to the # sign. You can = also
look up the X-Original-From: line in the mail = header.
=      http://www.ccl.net/cgi-bin/ccl/send_ccl_mess= age

E-mail to administrators: CHEMISTRY-REQUEST#ccl.net or = use
=      http://www.ccl.net/cgi-bin/ccl/send_ccl_mess= age
=      http://www.ccl.net/chemistry/sub_unsub.shtml=

Before posting, check wait time at: = http://www.ccl.net
Conferences: = http://server.ccl.net/chemistry/announcements/conferences/

Search = Messages: http://www.ccl.net/chemistry/searchccl/index.shtml

If = your mail bounces from CCL with 5.7.1 error, check:
=      http://www.ccl.net/spammers.txt

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



= --Apple-Mail-1--556006893-- From owner-chemistry@ccl.net Wed Jun 3 11:28:01 2009 From: "Joseph M Leonard jleonard42\a/gmail.com" To: CCL Subject: CCL: MOL2 file I/O Message-Id: <-39430-090603112302-16218-biu6mXxyruqyiyLnuwqQDw::server.ccl.net> X-Original-From: Joseph M Leonard Content-Type: multipart/alternative; boundary=001517478c10a20e2a046b7244a1 Date: Wed, 3 Jun 2009 10:13:48 -0400 MIME-Version: 1.0 Sent to CCL by: Joseph M Leonard [jleonard42_-_gmail.com] --001517478c10a20e2a046b7244a1 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Thanks to all who contacted me re: mol2 files! The file format is availabl= e on Tripos' website under Support, and I think it turns up elsewhere on-line when Googling... Here's what I ended up doing: - If amino or nucleic acids are present, its BIOPOLYMER, otherwise SMALL - Standard names for residues and atoms are used when handling biopolymer residues (This is also used for DNA/RNA detection) - Dictionary 4 is used when writing files (macromol dictionary?) - On input, small-molecule residue names are kept intact. Biopolymers are split into name/sequence id - Nomenclature convention - how to deal with name/sequence id combinations: ALA 1, written as ALA1 ALA -1, written as ALA_1 G12 1, written as G12_1 G12 -1, written as G12__1 (two underscores) - BACKBONE atoms are (re)set based on nomenclature/detection - **** is used for missing data/entries - Unlabeled residues receive a "" name, where n is the sequence id - The dictionary subclass for DNA is dX, where X is the residue letter. . The dictionary subclass for RNA is rX, etc. Hope this helps! Joe Leonard jleonard42(a)gmail.com --=20 First we thought the PC was a calculator. Then we found out how to turn numbers into letters with ASCII =97 and we thought it was a typewriter. Th= en we discovered graphics, and we thought it was a television. With the World Wide Web, we've realized it's a brochure. -- Douglas Adams --001517478c10a20e2a046b7244a1 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Thanks to all who contacted me re: mol2 files!=A0 The file format is availa= ble on Tripos' website under Support, and I think it turns up elsewhere= on-line when Googling...

Here's what I ended up doing:

- If amino or nucleic acids are present, its BIOPOLYMER, otherwise SMALL- Standard names for residues and atoms are used when handling biopolymer = residues
=A0=A0=A0=A0 (This is also used for DNA/RNA detection)
- Dic= tionary 4 is used when writing files (macromol dictionary?)
- On input, small-molecule residue names are kept intact. Biopolymers are s= plit into name/sequence id
- Nomenclature convention - how to deal with = name/sequence id combinations:
=A0=A0=A0=A0 ALA 1, written as ALA1
= =A0=A0=A0=A0 ALA -1, written as ALA_1
=A0=A0=A0=A0 G12 1, written as G12_1
=A0=A0=A0=A0 G12 -1, written as G12= __1 (two underscores)
- BACKBONE atoms are (re)set based on nomenclature= /detection
- **** is used for missing data/entries
- Unlabeled residu= es receive a "<n>" name, where n is the sequence id
- The dictionary subclass for DNA is dX, where X is the residue letter.
= . The dictionary subclass for RNA is rX, etc.

Hope this helps!
Joe Leonard
jleonard42(a)gmail.c= om

--
First we thought the PC was a calculator. =A0Then we found out h= ow to turn numbers into letters with ASCII =97 and we thought it was a type= writer. =A0Then we discovered graphics, and we thought it was a television.= =A0With the World Wide Web, we've realized it's a brochure.
=A0-- Douglas Adams
--001517478c10a20e2a046b7244a1-- From owner-chemistry@ccl.net Wed Jun 3 12:09:01 2009 From: "Jerome Kieffer jerome.Kieffer++terre-adelie.org" To: CCL Subject: CCL: Amino Acid Polymorphism. Message-Id: <-39431-090603072901-8703-zR8JNX55YSzZ/Ct6xuCJMg!^!server.ccl.net> X-Original-From: Jerome Kieffer Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-15 Date: Wed, 3 Jun 2009 13:28:50 +0200 Mime-Version: 1.0 Sent to CCL by: Jerome Kieffer [jerome.Kieffer++terre-adelie.org] On Tue, 2 Jun 2009 18:25:20 -0400 "Ed Brothers ChicoraEd**gmail.com" wrote: > I have recently become interested in predicting the relative energies of = various polymorphs of drugs and/or amino acids, in order to validate some n= ew PBC work my coworkers and I have done. For example, there are three pol= ymorphs of crystallized glycine, and we'd like to see if our tools can pred= ict the relative stabilities (or at least get the correct order) of the thr= ee crystal structures. >=20 > To do this validation, we are looking for a data set. Specifically, what= we would love to find would be a set of crystal geometries (with translati= on vectors) for a given compound along with experimental relative energies = or at least energy ordering. I started poking around in the literature to = find such as set, and rapidly found the volume of literature on this topic = daunting. The cambridge data-base is what you need ! http://ccdc.cam.ac.uk --=20 J=E9r=F4me KIEFFER =20 http://www.terre-adelie.org From owner-chemistry@ccl.net Wed Jun 3 12:56:00 2009 From: "Jan Labanowski janl[a]speakeasy.net" To: CCL Subject: CCL: QCPE Message-Id: <-39432-090603125435-25416-8A7PWutEn+Q9E29Nn4SLQw+*+server.ccl.net> X-Original-From: Jan Labanowski Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 03 Jun 2009 12:54:26 EDT MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [janl%speakeasy.net] Just to add to the note of Stephen Bowlus... I have been in contact with the caretaker of QCPE and embraced the idea of housing the QCPE collection (or whatever part/piece of it) in CCL archives.= Disk space is cheap... And my time is free, though like most of you, I have to "= earn my keep" and can do it only on weekends or evenings/nights. The issue of pa= ssing QCPE holdings to CCL is under review by IU for quite some time now. This is= not the issue of "unwillingness", as far as I understand, but of "rights" and l= egal complexities. Academia is not what it used to be and they are very sensitiv= e to the "intellectual property" nowadays since they need to support itself from sources other than traditional, due to dwindling public support for science= and research. The software was given to QCPE/IU under some kind of contract, an= d QCPE cannot just give it to "anyone" (like me) without reviewing legal ramificat= ions since they may be liable. Each package deposited with QCPE may have had dif= ferent "copyright" and "redistribution" clause, and since some of these packages g= o a long time back, it is not easy to contact original submitters or even peopl= e in the organization (assuming that it still exists and was not incorporated to another organization) that know the original submitters. I would not be sur= prised if the problems are so legally complex that it is easier to just dump QCPE holdings to trash rather than give it to other organization/person. If you = were at some point a QCPE customer you may remember that you were not allowed to redistributed stuff that you got from QCPE. So... Here is the proposition to all of you (i.e., I want to take a risk if= you want): If you have a copy of QCPE package, please contact me, and I will put it in= CCL archives for common good. I will assume that the package is in public domai= n and since I am an LLC I will use this organizational shell to cover my butt. Th= e risk is probably small but I will try to do a due legal diligence and a "legal r= eview" using the tool of "common sense". Please provide me with ALL materials and = files. It is possible that I will need to "reconstruct" the QCPE packages from par= tial submissions from several sources, so "I am talking to you and not to the ot= her person". If you have it, send it, and I will sort out stuff if I get ten co= pies -- this I can do. I cannot sort stuff if I have no copy. I want to do the w= ork, so please help... I do not have a "procedure"... Just contact me by email i= f you want to contribute. To shortcut on the number of exchanges and "thank you n= otes" use the ftp or web form to upload the stuff to CCL archives: http://www.ccl.net/chemistry/aboutccl/contributing/index.shtml or just use attachments in your email. Provide me with AS MUCH DOCUMENTATIO= N AND DESCRIPTION AS POSSIBLE (treat me like a secretary that thinks that an orbi= tal is some kind of new and fancy hat). It will make my life easier and I also can employ the services of my son under the guise of "learning something". If y= ou are a former contributor to QCPE and you want to share your old QCPE submission, consider also submitting an updated version together with the original. But= I need not only the code but docs, examples, comments, description, summary, = you name it... It would be a pity if so much good code that was available on QCPE went dow= n the tube. But you can help... Many of you have the old QCPE packages somewhere = in some old backups. Please do the chores and pull them out and help. I will g= ive you credit, unless you request explicitly that you want to be anonymous. Jan Labanowski The CCL unModerator. jkl^^ccl.net