From chemistry-request@server.ccl.net Sat Jun 23 06:31:13 2001 Received: from cadecolp.com.bo ([63.119.175.16]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5NAVD522502 for ; Sat, 23 Jun 2001 06:31:13 -0400 Received: from byclic.com [64.110.170.14] by cadecolp.com.bo with ESMTP (SMTPD32-6.06) id AFDB3DF014C; Sat, 23 Jun 2001 05:30:51 -0500 X-Sender: admin@cadecolp.com.bo From: Webmaster To: chemistry@ccl.net Date: Sat, 23 Jun 2001 06:26:13 -0400 Subject: Crisis?? Desempleo?? Esta es tu oportunidad Organization: ConstruNet - Portal para constructores MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quotedGMprintable Message-Id: <200106230531281.SM00912@byclic.com> --------------------------------------------------------- ConstruNet te= puede=20 dar una mano! =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 Bolsa de trabajo. =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 M=E1s de 250 empresas lo esperan!! http://www.cadecolp.com.bo =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 Necesita aumentar sus ganancias?? =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 Oferte en nuestra Mesa de Negocios por nada!! http://www.cadecolp.com.bo =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 Necesita publicidad gratis?? =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 Nosotros le damos 10 d=EDaz en nuestro portal inteligente http://www.cadecolp.com.bo From chemistry-request@server.ccl.net Fri Jun 22 22:19:12 2001 Received: from mail.shcnc.ac.cn ([202.127.16.22]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5N2JB506078 for ; Fri, 22 Jun 2001 22:19:11 -0400 Received: from PC18 ([202.127.19.225]) by mail.shcnc.ac.cn (8.9.3/8.9.3) with SMTP id KAA26520; Sat, 23 Jun 2001 10:17:45 +0800 (CDT) Message-Id: <200106230217.KAA26520@mail.shcnc.ac.cn> Date: Sat, 23 Jun 2001 10:12:56 +0800 From: bxiong To: "chemistry@ccl.net" CC: Subject: X-mailer: FoxMail 3.0 beta 2 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Dear All: I want use the RESP method to calculate the charge. But my molecule is my defined amino acid ,it is a internal residue ,so it has a C=O at a C terminal and a N=H at a N terminal. it not a full molecule. How can I select the molecule model to fit the charge? thanks!!! Best regards! bxiong@mail.shcnc.ac.cn Xiong Bin Shanghai Institute of Materia Medica, C.A.S. phone:021-64311833-222(office) From chemistry-request@server.ccl.net Sat Jun 23 02:20:54 2001 Received: from c0mailgw05.prontomail.com ([216.163.180.10]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5N6Kr508739 for ; Sat, 23 Jun 2001 02:20:54 -0400 Received: from mail18.prontomail.com (209.185.149.118) by c0mailgw05.prontomail.com (NPlex 5.1.050) id 3B33FA9F000097C0 for chemistry@ccl.net; Fri, 22 Jun 2001 23:16:21 -0700 Received: from c0web103 (216.163.180.10) by mail18.prontomail.com (NPlex 2.0.123) for chemistry@ccl.net; Fri, 22 Jun 2001 23:16:23 -0700 From: "nahoko matsuzawa" Message-Id: <07659D18E7765D115A450005B80ADEE6@nahoko.nandomail.com> Date: Fri, 22 Jun 2001 23:16:22 -0800 X-Priority: Normal Content-Type: text/plain; charset=ISO-8859-1 To: chemistry@ccl.net Subject: QMC for solid? X-Mailer: Web Based Pronto Mime-Version: 1.0 Content-Transfer-Encoding: 7bit Hallo! Does anybody know where I can find a QMC code for solid state? I wish to investigate some van der Waal intereaction in solid? The unit cell size is small. best N. Matsuzawa ________________________________________________________________ To get your free Web-based E-mail go to http://www.nandomail.com From chemistry-request@server.ccl.net Fri Jun 22 23:48:15 2001 Received: from web13208.mail.yahoo.com ([216.136.174.193]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f5N3mE507464 for ; Fri, 22 Jun 2001 23:48:14 -0400 Message-ID: <20010623034814.60996.qmail@web13208.mail.yahoo.com> Received: from [65.6.48.45] by web13208.mail.yahoo.com; Fri, 22 Jun 2001 20:48:14 PDT Date: Fri, 22 Jun 2001 20:48:14 -0700 (PDT) From: mike smith Subject: MD package for arbitary model and force field? To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear listers, I am looking for some kind of general MD package, which can be used for ARBITARY model and force field. Here, "ARBITARY" means: (1)The atom can be both normal (H, C,O...), and pseudo ones ("CH2", "CH3", or a whole residue as a single site) ===> The user can change the properties of the "atom", including mass, charge, symbol(say X1, X2 can be legal symbols for atoms). (2)The initial configuration can be easily set-up with some kind of freedom. (3)potential functions and force field (force constant, and equilibrium r/theta) can also be modified by the users. Also, normal MD methods will be included, such as minization/equilibration, molecular dynamics or Browian dynamics, normal mode analysis, animation, and so on. Any useful info will be appreciated. -Mike __________________________________________________ Do You Yahoo!? Get personalized email addresses from Yahoo! Mail http://personal.mail.yahoo.com/ From chemistry-request@server.ccl.net Sat Jun 23 18:19:16 2001 Received: from m1.dbb.su.se (IDENT:root@[130.237.190.131]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5NMJF528209 for ; Sat, 23 Jun 2001 18:19:15 -0400 Received: from chaperone.dbb.su.se (chaperone.dbb.su.se [130.237.179.120]) by m1.dbb.su.se (8.11.2/8.11.2) with ESMTP id f5NLJMe07225 for ; Sat, 23 Jun 2001 23:19:22 +0200 Message-Id: <5.0.1.4.2.20010624000750.01b27370@mail.dbb.su.se> X-Sender: zhang@mail.dbb.su.se X-Mailer: QUALCOMM Windows Eudora Version 5.0.1 Date: Sun, 24 Jun 2001 00:18:46 +0200 To: chemistry@ccl.net From: Xiao-Ping Zhang Subject: protein isoelectric point calculation Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Hi, everyone, I would like to calculate pI value for a few hundreds polypeptides. Is there any program or server which can accept a file which contains all the sequences or at least several sequences? Thank you for your help. Sincerely yours, Xiao-Ping Zhang