From owner-chemistry@ccl.net Tue Sep 15 05:48:00 2009 From: "Babak Khalili Hadad khalili.babak:_:gmail.com" To: CCL Subject: CCL:G: writewa error in Gaussian98 under windows Message-Id: <-40253-090915054640-12262-BxcFXkHlxfRv3ltCuBHs6g,+,server.ccl.net> X-Original-From: "Babak Khalili Hadad" Date: Tue, 15 Sep 2009 05:46:36 -0400 Sent to CCL by: "Babak Khalili Hadad" [khalili.babak#gmail.com] Dear Subscribers, Working with Gaussian 98 under windows, the error of "WRITEWA" which is belonged to read write files occurred and the job killed appeared, the last sentences are presented in below, may you help me to solve this problem? 397 vectors were produced by pass 0. AX will form 19 AO Fock derivatives at one time. 396 vectors were produced by pass 1. 396 vectors were produced by pass 2. 396 vectors were produced by pass 3. 396 vectors were produced by pass 4. writwa Babak Khalili, PhD Student of Biochemistry From owner-chemistry@ccl.net Tue Sep 15 07:47:01 2009 From: "Jean-Christophe Poully poully-$-galilee.univ-paris13.fr" To: CCL Subject: CCL:G: writewa error in Gaussian98 under windows Message-Id: <-40254-090915071428-25832-NoDD88GCudcgXK0JRFA7Pg[#]server.ccl.net> X-Original-From: Jean-Christophe Poully Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1"; format=flowed Date: Tue, 15 Sep 2009 13:14:18 +0200 Mime-Version: 1.0 Sent to CCL by: Jean-Christophe Poully [poully**galilee.univ-paris13.fr] Dear Babak, You are facing a memory issue. Try increasing the=20 "%mem" line in your input file, you can have an=20 idea of the amount of memory required for your=20 calculation with the "freqmem" keyword, have a=20 look at the Gaussian 98 user manual. Hope this helps, JC Poully At 11:46 15/09/2009, you wrote: >Sent to CCL by: "Babak Khalili Hadad" [khalili.babak#gmail.com] >Dear Subscribers, > >Working with Gaussian 98 under windows, the=20 >error of "WRITEWA" which is belonged to read=20 >write files occurred and the job killed=20 >appeared, the last sentences are presented in=20 >below, may you help me to solve this problem? > >397 vectors were produced by pass 0. > AX will form 19 AO Fock derivatives at one time. > 396 vectors were produced by pass 1. > 396 vectors were produced by pass 2. > 396 vectors were produced by pass 3. > 396 vectors were produced by pass 4. > writwa > > >Babak Khalili, >PhD Student of Biochemistry > > > >-=3D This is automatically added to each message by the mailing script =3D-Jean-Christophe Poully Doctorant dans l'=E9quipe AMIBES Laboratoire de Physique des Lasers Institut Galil=E9e 99, avenue JB Cl=E9ment 93430 VILLETANEUSE Bureau B002 0149403853=20 From owner-chemistry@ccl.net Tue Sep 15 09:20:00 2009 From: "Werner K werner.schroedinger(-)googlemail.com" To: CCL Subject: CCL: Ligand based virtual screening and drug design Message-Id: <-40255-090915091803-26344-b5YGQwyATRvUnqjGzXRnkQ() server.ccl.net> X-Original-From: "Werner K" Date: Tue, 15 Sep 2009 09:17:59 -0400 Sent to CCL by: "Werner K" [werner.schroedinger a googlemail.com] Hi, what is in your opinion the best software packages for ligand based virtual screening and drug design? Thanks