From owner-chemistry@ccl.net Mon Dec 27 05:08:00 2010 From: "ehsan shakerzadeh ehsan_shakerzadeh*yahoo.com" To: CCL Subject: CCL: Creat a .chk file Message-Id: <-43459-101227041856-3745-fsHEPFm9WwaJ/i0gKnUGVw(a)server.ccl.net> X-Original-From: "ehsan shakerzadeh" Date: Mon, 27 Dec 2010 04:18:55 -0500 Sent to CCL by: "ehsan shakerzadeh" [ehsan_shakerzadeh~~yahoo.com] Dear All, Merry Christmas i want to optimize a structure with read from chek point file and again creating a new check point file for this. How can I do it? Now I can only use the option guess=read. Ehsan From owner-chemistry@ccl.net Mon Dec 27 10:03:01 2010 From: "Wojciech Kolodziejczyk dziecial(!)icnanotox.org" To: CCL Subject: CCL: Creat a .chk file Message-Id: <-43460-101227100147-22841-NwXtTS/cWcuCtGjinEy0/g * server.ccl.net> X-Original-From: Wojciech Kolodziejczyk Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 27 Dec 2010 16:01:39 +0100 MIME-Version: 1.0 Sent to CCL by: Wojciech Kolodziejczyk [dziecial ~~ icnanotox.org] Hi, I think it should look like this: -------------------------------------------------- %chk=checkpoinfile.chk %mem=2048mb %nproc=2 # opt b3lyp/lanl2dz geom=checkpoint guess=read subject 0 1 ---------------------------------------------------------------- There should be no coordinates after "0 1" line. It will be read from checkpoint. After calculations all checkpoint file will be overwrite. So u can use ur coordinates and guess from checkpoint and change basis set or something like that W. 2010/12/27 ehsan shakerzadeh ehsan_shakerzadeh*yahoo.com : > > Sent to CCL by: "ehsan  shakerzadeh" [ehsan_shakerzadeh~~yahoo.com] > Dear All, > > Merry Christmas > > i want to optimize a structure with read from chek point file and again creating a new check point file for this. How can I do it? Now I can only use the option guess=read. > Ehsan>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > From owner-chemistry@ccl.net Mon Dec 27 16:21:00 2010 From: "Jamin Krinsky krinsky.jamin=gmail.com" To: CCL Subject: CCL: Creat a .chk file Message-Id: <-43461-101227161508-8731-QxTy9zUxWtebc9MxKc3/wA,,server.ccl.net> X-Original-From: Jamin Krinsky Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 27 Dec 2010 13:14:57 -0800 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [krinsky.jamin,gmail.com] Hi Ehsan, To be a little more specific, you would make a copy of your first checkpoint file so you don't overwrite it. If you were to call this new file "newchkfile.chk" then you would put the %chk=newchkfile.chk line in your input, as was previously posted by someone else. The calculation will read info from that file and overwrite it with the new calculation, but you'll still have the original in case you need it again. Regards, Jamin On Mon, Dec 27, 2010 at 1:18 AM, ehsan shakerzadeh ehsan_shakerzadeh*yahoo.com wrote: > > Sent to CCL by: "ehsan  shakerzadeh" [ehsan_shakerzadeh~~yahoo.com] > Dear All, > > Merry Christmas > > i want to optimize a structure with read from chek point file and again creating a new check point file for this. How can I do it? Now I can only use the option guess=read. > Ehsan>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > From owner-chemistry@ccl.net Mon Dec 27 23:56:00 2010 From: "Jan Labanowski janl(_)speakeasy.net" To: CCL Subject: CCL: Cheminformatics and QSAR Society Elections Message-Id: <-43462-101227234752-23339-a2Oad3mdjCUyt0CJj/Eyaw.@.server.ccl.net> X-Original-From: Jan Labanowski Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Mon, 27 Dec 2010 23:47:43 EST MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [janl!=!speakeasy.net] MESSAGE TO MEMBERS OF THE CHEMINFORMATICS AND QSAR SOCIETY If you are not a member, please disregard this message. Dear CIQ Members, I will be conducting electronic vote for The Cheminformatics and QSAR Society (CIQ): http://www.qsar.org/news.htm While I do not have any personal interest in the outcome of CIQ vote, I am charged with its technical side, i.e., the Web based electronic voting and presentation of candidates and issues. The details of the coming election are presented in the document at: http://www.qsar.org/news.htm Please read it and help. This is what I need: 1) I will need materials about the candidates for offices AS SOON AS POSSIBLE. It takes time to place them on the Web site and incorporate into ballot pages. Please encourage your friends to submit it NOW. Moreover, there is a deadline, and I, as a "neutral party", will have to stick to it. 2) I am not sure how current is my CIQ membership list and the list of email addresses of members. If you are a CIQ Member, please confirm your membership at: http://www.ccl.net/cgi-bin/qsar/confirm_membership If you know someone who is a CIQ member, please pass him/her this message and ask to do the same. Thank you... If you want CIQ to prosper remember that CIQ is YOU. I will save you the "election rhetoric", but as you know: "You are the people!!!" and "I only work here". Happy New Year for ALL OF YOU and for CIQ Please help me to make this electronic voting a success. Jan Labanowski Technical Contact for CIQ Elections vote===qsar.org