From chemistry-request@server.ccl.net Fri Jun 16 09:07:33 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA06373 for ; Fri, 16 Jun 2000 09:07:33 -0400 Received: from poleo.sdi.uam.es (poleo.sdi.uam.es [150.244.9.14]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id JAA06697 for ; Fri, 16 Jun 2000 09:07:12 -0400 (EDT) Received: from brihuega.qfa.uam.es (brihuega.qfa.uam.es [150.244.37.59]) by poleo.sdi.uam.es (8.9.3/8.9.3/UAM) with SMTP id PAA14852; Fri, 16 Jun 2000 15:06:46 +0200 (MET DST) Message-Id: <1.5.4.32.20000616150647.00692b34@pop.uam.es> X-Sender: depaz@pop.uam.es X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 16 Jun 2000 15:06:47 +0000 To: Elmar Gerwalin , chemistry@www.ccl.net From: Dr Jose Luis Garcia de Paz Subject: Re: CCL:Must g98 be compiled with pgf77 (on LINUX)? Elmar, Please, can you summarize the answer to yout question? I am very interested because we have a G98 wide site license and many pc, but we can not afford for an expensive fortran compilar. Thank you very much. Regards Jose At 16:11 14/06/00 +0200, Elmar Gerwalin wrote: >Hi ! > >Do I have to use the pgf77 compiler to install gaussian98 >on a LINUX PC ? >At the moment I'm using the evaluation version and I don't know what happens >after the trial period... >I don't want to buy a Fortran compiler, as there are free ones available >and Gaussian itself was expensive enough ;-) > >What has to be done to use the g77 compiler (from my SuSE LINUX distribution): >- edit the Makefiles by hand ? >- which command line options have to be changed >- ... > >I'd be glad if someone could give me some hints. > >Bye >Elmar Gerwalin > > _____________ Dr. Jose Luis Garcia de Paz |_ / Departamento de Quimica Fisica | | Facultad de Ciencias, C-XIV-602 | 0 / Universidad Autonoma de Madrid < | Telephon: +34-91-397.4957 or 4263 Ctra de Colmenar Km. 15 |_ ___/ Fax: +34-91-397.4512 E-28049 Madrid (SPAIN) \/ E-mail: alt E-mail: http://www.uam.es/qfa/especifica/depaz.html http://www.adi.uam.es/~depaz From chemistry-request@server.ccl.net Fri Jun 16 11:19:11 2000 Received: from deimos.cber.nih.gov (deimos.cber.nih.gov [128.231.52.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA06891 for ; Fri, 16 Jun 2000 11:19:11 -0400 Received: from localhost by deimos.cber.nih.gov with SMTP (1.37.109.14/16.2) id AA112098345; Fri, 16 Jun 2000 11:12:25 -0400 Date: Fri, 16 Jun 2000 11:12:25 -0400 (EDT) From: Rick Venable To: Marcos Villarreal Cc: chemistry@ccl.net Subject: Re: CCL:decane In-Reply-To: <00061519182400.01043@fer-net.fcq.unc.edu.ar> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII It's not so hard to make one. o run Langevin or Monte Carlo on a single decane o randomly sample saved coords and place them on an oversized grid o apply periodic bondary conditions, and run some const P dynamics If you allow a little extra space between molecules and then use const P to adjust your box size, it is fairly straightforward and trouble free. I just did this to make an octane box myself using CHARMM. On Thu, 15 Jun 2000, Marcos Villarreal wrote: > were could I find an equilibrated box of decane (all or united > atom) to perform a molecular dynamics? -- Rick Venable =====\ |=| "Eschew Obfuscation" FDA/CBER Biophysics Lab |____/ |=| Bethesda, MD U.S.A. | \ / |=| ( Not an official statement or Rick_Venable@nih.gov | \ / |=| position of the FDA; for that, rvenable@speakeasy.org \/ |=| see http://www.fda.gov ) From chemistry-request@server.ccl.net Fri Jun 16 00:22:31 2000 Received: from sina.com ([202.106.187.167]) by server.ccl.net (8.8.7/8.8.7) with SMTP id AAA03556 for ; Fri, 16 Jun 2000 00:22:29 -0400 Received: (qmail 23255 invoked by uid 99); 16 Jun 2000 04:22:05 -0000 Message-ID: <20000616042205.23254.qmail@sina.com> From: zkcfx To: chemistry@ccl.net Subject: help Date: Fri Jun 16 12:22:05 CST 2000 X-Mailer: SinaMail 3.0Beta (FireToad) X-Priority: 3 Dear cclers: When I perform ab initio calculation on the supramolecular complexes of cyclophane and calixane ,the guest molecules often slip out of the cavity.This problem takes me a lot of time. can anyone tell me how to avoid this ?Thanks . Yours ______________________________________ =================================================================== 新浪免费电子邮箱 http://mail.sina.com.cn 参加CNNIC有奖调查，申请十佳网站评选投票权 http://fsurvey.cnnic.net.cn/survey/index.html From chemistry-request@server.ccl.net Fri Jun 16 03:48:25 2000 Received: from nic.upatras.gr (nic.upatras.gr [150.140.129.30]) by server.ccl.net (8.8.7/8.8.7) with SMTP id DAA04330 for ; Fri, 16 Jun 2000 03:48:23 -0400 Received: (qmail 4607 invoked from network); 16 Jun 2000 07:46:26 -0000 Received: from titanas.chemistry.upatras.gr (150.140.180.134) by nic.upatras.gr with SMTP; 16 Jun 2000 07:46:26 -0000 Received: (qmail 18064 invoked from network); 16 Jun 2000 07:31:59 -0000 Received: from upatraspc1652.chemistry.upatras.gr (HELO chemistry.upatras.gr) (150.140.180.143) by titanas.chemistry.upatras.gr with SMTP; 16 Jun 2000 07:31:59 -0000 Message-ID: <3949E229.EBFE7DE8@chemistry.upatras.gr> Date: Fri, 16 Jun 2000 11:15:37 +0300 From: Demetrios Xenides X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: DX Content-Type: text/plain; charset=iso-8859-7 Content-Transfer-Encoding: 7bit Hi all, Does anybody know where could I find geometrical feutures (bond lengths, angles) for adamantane (C10H16)? I appreciated... Demetrios From chemistry-request@server.ccl.net Fri Jun 16 12:41:52 2000 Received: from mailuh1.uh.cu (root@[216.72.24.99]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA07220 for ; Fri, 16 Jun 2000 12:41:50 -0400 Received: from canaria.fq.uh.cu (jade.uh.cu [192.168.100.66]) by mailuh1.uh.cu (8.10.1/8.10.1/MZ) with ESMTP id e5GGhAF28484 for ; Fri, 16 Jun 2000 12:43:10 -0400 Received: from localhost (alexis@localhost) by canaria.fq.uh.cu (8.8.7/8.8.7) with SMTP id LAA07604 for ; Fri, 16 Jun 2000 11:38:26 -0400 Date: Fri, 16 Jun 2000 11:38:26 -0400 (CDT) From: Alexis Otero Calvis Reply-To: Alexis Otero Calvis To: chemistry@ccl.net Subject: CCL:Information... In-Reply-To: <005d01bfd6c8$e12ae030$e7021dac@chem.hcmuns.edu.vn> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I need the information about the works of the metal transition complex imploying pseudopotentials Thank you in advance Alexis ********************************************************************* Lic. Alexis Otero Calvi Laboratorio Quimica Computacional y Teorica Universidad de La Habana CP 10400 Cuba E-mail: alexis@canaria.fq.uh.cu (Universidad de La Habana) aotero@moa.minbas.cu (Inst.Sup. Minero Metalurgico, Moa) alexis_otero@yahoo.com (Internet) ********************************************************************* From chemistry-request@server.ccl.net Fri Jun 16 20:26:22 2000 Received: from deimos.cber.nih.gov (deimos.cber.nih.gov [128.231.52.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA09087 for ; Fri, 16 Jun 2000 20:26:22 -0400 Received: from localhost by deimos.cber.nih.gov with SMTP (1.37.109.14/16.2) id AA181891335; Fri, 16 Jun 2000 20:22:15 -0400 Date: Fri, 16 Jun 2000 20:22:15 -0400 (EDT) From: Rick Venable To: Demetrios Xenides Cc: chemistry@ccl.net Subject: Re: CCL:DX In-Reply-To: <3949E229.EBFE7DE8@chemistry.upatras.gr> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 16 Jun 2000, Demetrios Xenides wrote: > Does anybody know where could I find geometrical feutures (bond lengths, > angles) for adamantane (C10H16)? Can't you just use cyclohexane geometries multiple times? -- Rick Venable =====\ |=| "Eschew Obfuscation" FDA/CBER Biophysics Lab |____/ |=| Bethesda, MD U.S.A. | \ / |=| ( Not an official statement or Rick_Venable@nih.gov | \ / |=| position of the FDA; for that, rvenable@speakeasy.org \/ |=| see http://www.fda.gov )