From owner-chemistry@ccl.net Fri Dec 30 03:50:01 2005 From: "Satyan Sharma satyan ~~ sun3.oulu.fi" To: CCL Subject: CCL: ONIOM Convergence Message-Id: <-30408-051230034759-22977-oBfYFyiLMIutNRBlFp2Kjw/./server.ccl.net> X-Original-From: "Satyan Sharma" Sent to CCL by: "Satyan Sharma" [satyan###sun3.oulu.fi] Dear CCLers, I am interested in studying enzyme reaction mechanism using ONIOM. In an attempt to do B3LYp/6-31G*:Amber with electroni embedding on of residues in the QM system just explodes..This is what I see in my log file. Item Value Threshold Converged? Maximum Force ******** 0.000450 NO RMS Force ******** 0.000300 NO Maximum Displacement 0.522955 0.001800 NO RMS Displacement 0.162746 0.001200 NO Maximum MM Force 0.000044 0.000045 YES RMS MM Force 0.000002 0.000030 YES Although Mechanical embedding worked fine Any suggestions? Should I further minimize my system using MD or A I heading wrong way.. Thanks, Satyan From owner-chemistry@ccl.net Fri Dec 30 11:15:01 2005 From: "=?ISO-8859-1?Q?Reynier_Suardiaz_del_R=EDo?= reynier.suardiaz#,#gmail.com" To: CCL Subject: CCL: aug-cc-pVTZ-J basis set Message-Id: <-30409-051230100452-13196-Gw3clB1uQBLXwFCY+7cXvg,,server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Reynier_Suardiaz_del_R=EDo?= Content-Type: multipart/alternative; boundary="----=_Part_68666_732080.1135951445963" Date: Fri, 30 Dec 2005 15:04:05 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Reynier_Suardiaz_del_R=EDo?= [reynier.suardiaz::gmail.com] ------=_Part_68666_732080.1135951445963 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Dear CCLers Can anybody send me the complete basis set aug-cc-pVTZ-J? is an extension o= f aug-cc-pVTZ to calculate NMR coupling constants. Best reynier ------=_Part_68666_732080.1135951445963 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Dear CCLers
 
Can anybody send me the complete basis set aug-cc-pVTZ-J? is an extens= ion of aug-cc-pVTZ to calculate NMR coupling constants.
 
Best
reynier
 
------=_Part_68666_732080.1135951445963-- From owner-chemistry@ccl.net Fri Dec 30 13:08:00 2005 From: "Juan E. Peralta juanp%a%rice.edu" To: CCL Subject: CCL:G: aug-cc-pVTZ-J basis set Message-Id: <-30410-051230124552-27899-uOWDocxg9r0n7dZFHIIIsw++server.ccl.net> X-Original-From: "Juan E. Peralta" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=original Date: Fri, 30 Dec 2005 10:45:45 -0600 MIME-Version: 1.0 Sent to CCL by: "Juan E. Peralta" [juanp++rice.edu] Dear Reynier You can download Gaussian basis sets for NMR spin-spin couplings, including the aug-cc-pvtz-J, from http://www.ruf.rice.edu/~juanp/utils/basis.tar.gz of from http://fyskem.ki.ku.dk/sauer/BasisSets/default.htm Best, Juan Juan E. Peralta Rice University, Chemistry Department 6100 Main St. Houston TX 77005 (USA) http://www.ruf.rice.edu/~juanp/ 713-348-2826 > > Dear CCLers > > Can anybody send me the complete basis set aug-cc-pVTZ-J? is an extension > o= > f > aug-cc-pVTZ to calculate NMR coupling constants. > > Best > reynier >