From chemistry-request@ccl.net Thu Oct 7 01:30:41 2004 Received: from dozer.vianetworks.es (housing7136.vianetworks.es [213.236.7.136]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i976UXqE017466 for ; Thu, 7 Oct 2004 01:30:34 -0500 Received: (qmail 31419 invoked from network); 7 Oct 2004 06:41:52 -0000 Received: from unknown (HELO ?10.200.3.65?) (213.172.39.146) by dozer.vianetworks.es with SMTP; 7 Oct 2004 06:41:52 -0000 Message-ID: <4164E52F.2030303$at$alumni.unav.es> Date: Thu, 07 Oct 2004 08:41:51 +0200 From: Miguel Romero Organization: =?ISO-8859-1?Q?Fundaci=F3n_Hospital_Carlos_Haya?= User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.7) Gecko/20040514 X-Accept-Language: es-es, en, en-us MIME-Version: 1.0 To: Richard Wood CC: CHEMISTRY$at$ccl.net Subject: Re: CCL:FREE MD software References: In-Reply-To: Content-Type: multipart/alternative; boundary="------------030105030101050609020602" X-Spam-Status: No, hits=5.1 required=7.5 tests=FCS_URI_NODOTS, FVGT_m_MULTI_ODD2,FVGT_m_MULTI_ODD3,FVGT_m_MULTI_ODD4, FVGT_m_MULTI_ODD5,HTML_30_40,HTML_MESSAGE,HTML_TAG_BALANCE_BODY, HTML_TAG_BALANCE_TABLE,MK_BAD_HTML_04,MY_HTML_OBFU,SMILEY, SUBJ_FREE_CAP,UPPERCASE_25_50 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. --------------030105030101050609020602 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit You can try GROMACS from the Groningen University. There are binaries for Windows and free analysis programs. http://www.gromacs.org/ Enjoy it. Best regards. Miguel Richard Wood wrote: > Hi all > > Can anyone point me to some free software to do molecular dynamics > simulations that run or runs under Windows (preferably), Cygwin or > Linux? I'd prefer Windows programs, but the other two would work as > well. I'm on a real low budget, so I really need some free programs. > > Thanks in advance, > Richard > > ------------------------------------------------------------------------ Miguel Romero, PhD. Fundacisn IMABIS Avda. Carlos Haya 82, Pabellsn A, 7* planta 29010 Malaga Spain Phone: +34 951030447 and +34952307928 Fax: +34 951030447 web:http://www.imabis.org e-mail:miguel.romero$at$fundacionimabis.org FUNDACION IMABIS ------------------------------------------------------------------------ --------------030105030101050609020602 Content-Type: multipart/related; boundary="------------070304050203030406080400" --------------070304050203030406080400 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit You can try GROMACS from the Groningen University. There are binaries for Windows and free analysis programs.
http://www.gromacs.org/

Enjoy it. Best regards.

Miguel

Richard Wood wrote:

Hi all

Can anyone point me to some free software to do molecular dynamics simulations that run or runs under Windows (preferably), Cygwin or Linux? I'd prefer Windows programs, but the other two would work as well. I'm on a real low budget, so I really need some free programs.

Thanks in advance,

Richard

SIGNATURE


Miguel Romero, PhD. Fundación IMABIS Avda. Carlos Haya 82, Pabellón A, 7ª planta 29010 Málaga Spain Phone: +34 951030447 and +34952307928 Fax: +34 951030447 web:http://www.imabis.org e-mail:miguel.romero$at$fundacionimabis.org

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KYUUuMMrkeQIpkQseUgHvaj3A8ZQq9O9Wdyquo3v4NuhfrGt/wDJ8N/7WP4NuhfrGt/8nw3/ ALWSQ4yK/wBJT0ufrQ0n8aZN/TmsA/Sv7C/rcVX/AF+8/pX7P/H8q6joZ9N/WqbhM7++3d02 KYBUQbJQTJVQAHuJQcKR70pO4fTv6BhDv3D65nFr3XtU1fVY6m02OCNhI71TkIdU7h06dODi o6fPnSoiq6eOVB8lVTiBSlBNBBNFsiiin3XGSNt1sHs7tNPl2u3mAUeM2k2M6FJs4zZUuxdC eQZiRGTrKTNlAilKEJDRwFEExAheVj3CGrc1wzaLbXbyXIsMNxCqo58oCxTTgNkSJrornsI+ M2XNPJkCAQghPKERGDK8Q3Ea5w2K1jGMl/Uj6YxjGmmMYxppjGMaaYxjGmmMYxppjGMaaYxj GmmMYxppjGMaaYxjGmmMYxppjGMaaYxjGmmMYxppjGMaaYxjGmmMYxppjGMaaYxjGmv/2Q== --------------070304050203030406080400-- --------------030105030101050609020602-- From chemistry-request@ccl.net Thu Oct 7 01:47:12 2004 Received: from postfix4-1.free.fr (postfix4-1.free.fr [213.228.0.62]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i976lAqE019131 for ; Thu, 7 Oct 2004 01:47:11 -0500 Received: from [82.66.102.10] (michelet-4-82-66-102-10.fbx.proxad.net [82.66.102.10]) by postfix4-1.free.fr (Postfix) with ESMTP id 503AE1CB9AC; Thu, 7 Oct 2004 08:58:32 +0200 (CEST) In-Reply-To: <001401c4ac11$5e509f60$0dd37a44@heathbo> References: <001401c4ac11$5e509f60$0dd37a44@heathbo> Mime-Version: 1.0 (Apple Message framework v619) Content-Type: text/plain; charset=ISO-8859-1; delsp=yes; format=flowed Message-Id: <4C63E06C-182E-11D9-ADB2-000A95AB5F10^at^llb.saclay.cea.fr> Cc: "Richard Wood" , From: hinsen^at^llb.saclay.cea.fr Subject: Re: CCL:FREE MD software Date: Thu, 7 Oct 2004 08:58:31 +0200 To: "Masa Watanabe" X-Mailer: Apple Mail (2.619) X-Spam-Status: No, hits=1.1 required=7.5 tests=NO_REAL_NAME,SUBJ_FREE_CAP autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i976lCqE019135 On 07.10.2004, at 04:00, Masa Watanabe wrote: > RIchard, > > The following two programs should be what you are looking for: > > Tinker: http://dasher.wustl.edu/tinker/ > NAMD: http://www.ks.uiuc.edu/Research/namd/ Also this one: MMTK: http://dirac.cnrs-orleans.fr/MMTK/ -- ------------------------------------------------------------------------ ------- Konrad Hinsen Laboratoire Leon Brillouin, CEA Saclay, 91191 Gif-sur-Yvette Cedex, France Tel.: +33-1 69 08 79 25 Fax: +33-1 69 08 82 61 E-Mail: hinsen^at^llb.saclay.cea.fr ------------------------------------------------------------------------ ------- From chemistry-request@ccl.net Thu Oct 7 01:43:51 2004 Received: from gveu50.emea.givaudan.com (mail-external3.givaudan.com [57.66.141.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i976hnqE018850; Thu, 7 Oct 2004 01:43:50 -0500 To: "Richard Wood" Cc: CHEMISTRY!at!ccl.net, "Computational Chemistry List" Subject: Re: CCL:FREE MD software MIME-Version: 1.0 X-Mailer: Lotus Notes Release 5.0.11 July 24, 2002 Message-ID: From: andras.borosy!at!givaudan.com Date: Thu, 7 Oct 2004 08:55:03 +0200 X-MIMETrack: Serialize by Router on gvedoh01/H/Givaudan(Release 5.0.12 |February 13, 2003) at 07/10/2004 08:55:12, Serialize complete at 07/10/2004 08:55:12 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=2.1 required=7.5 tests=IMPRONONCABLE_1,NO_REAL_NAME, SUBJ_FREE_CAP autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i976hpqE018854 Dear Mr Wood, For academic users MOLOC (www.moloc.ch) is free (for other users costs 3000$ a year). This is is a molecular modeling package designed with emphasis on high interactivity and contains almost everything what is needed in computer-aided molecular design. Best regards, Dr. Andras Borosy Seniour Scientist Delivery Systems, Fragrance Research Givaudan Schweiz AG Ueberlandstr. 138 8600 D|bendorf Switzerland tel: + 41-1-8242164 fax: +41-1-8242926 e-mail: andras.borosy!at!givaudan.com "Richard Wood" Sent by: "Computational Chemistry List" 07.10.2004 00:24 To: cc: Subject: CCL:FREE MD software Hi all Can anyone point me to some free software to do molecular dynamics simulations that run or runs under Windows (preferably), Cygwin or Linux? I'd prefer Windows programs, but the other two would work as well. I'm on a real low budget, so I really need some free programs. Thanks in advance, Richard From chemistry-request@ccl.net Thu Oct 7 01:54:13 2004 Received: from pernis.its.uu.se (pernis.its.UU.SE [130.238.4.153]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i976sBqE019741 for ; Thu, 7 Oct 2004 01:54:12 -0500 Received: by pernis.its.uu.se (Postfix, from userid 205) id 9CBA01611F; Thu, 7 Oct 2004 09:05:32 +0200 (MSZ) Received: from pernis.its.uu.se(127.0.0.1) by pernis.its.uu.se via virus-scan id s1257; Thu, 7 Oct 04 09:05:21 +0200 Received: from xray.bmc.uu.se (xray.bmc.uu.se [130.238.41.195]) by pernis.its.uu.se (Postfix) with ESMTP id 849D81613F; Thu, 7 Oct 2004 09:05:17 +0200 (MSZ) Received: from [192.168.1.27] (rembrandt.bmc.uu.se [130.238.41.202]) by xray.bmc.uu.se (8.11.6/8.8.7) with ESMTP id i9772NT00966; Thu, 7 Oct 2004 09:02:23 +0200 Subject: Re: CCL:FREE MD software From: David van der Spoel To: Richard Wood Cc: CHEMISTRY..at..ccl.net In-Reply-To: References: Content-Type: text/plain Message-Id: <1097132932.14913.13.camel..at..vangogh.bmc.uu.se> Mime-Version: 1.0 X-Mailer: Ximian Evolution 1.4.6 (1.4.6-2) Date: Thu, 07 Oct 2004 09:08:52 +0200 Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.1 required=7.5 tests=RM_fw_FromIsPhras2, SUBJ_FREE_CAP autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net On Thu, 2004-10-07 at 00:24, Richard Wood wrote: > Hi all > > Can anyone point me to some free software to do molecular dynamics > simulations that run or runs under Windows (preferably), Cygwin or > Linux? I'd prefer Windows programs, but the other two would work as > well. I'm on a real low budget, so I really need some free programs. > gromacs: http://www.gromacs.org > Thanks in advance, > Richard > > -- David. ________________________________________________________________________ David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: 46 18 471 4205 fax: 46 18 511 755 spoel..at..xray.bmc.uu.se spoel..at..gromacs.org http://xray.bmc.uu.se/~spoel ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From chemistry-request@ccl.net Thu Oct 7 07:38:11 2004 Received: from mta04-svc.ntlworld.com (mta04-svc.ntlworld.com [62.253.162.44]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i97CcAXV019315 for ; Thu, 7 Oct 2004 07:38:10 -0500 Received: from pami.OptimaNumerics.com ([62.254.49.98]) by mta04-svc.ntlworld.com (InterMail vM.4.01.03.37 201-229-121-137-20020806) with SMTP id <20041007124749.IYGT4745.mta04-svc.ntlworld.com-.at.-pami.OptimaNumerics.com> for ; Thu, 7 Oct 2004 13:47:49 +0100 Received: (qmail 11869 invoked by uid 544); 7 Oct 2004 12:19:26 -0000 Received: from 192.168.0.93 by iwka (envelope-from , uid 520) with qmail-scanner-1.23 (f-prot: 4.4.6/3.14.13. spamassassin: 2.63. Clear:RC:1(192.168.0.93):. Processed in 0.607229 secs); 07 Oct 2004 12:19:26 -0000 X-Qmail-Scanner-Mail-From: cjtan-.at.-OptimaNumerics.com via iwka X-Qmail-Scanner: 1.23 (Clear:RC:1(192.168.0.93):. Processed in 0.607229 secs) Received: from krylov.internal.optimanumerics.com (192.168.0.93) by 0 with QMTP; 7 Oct 2004 12:19:24 -0000 Received: (qmail 25828 invoked from network); 7 Oct 2004 12:19:20 -0000 Received: from localhost (127.0.0.1) by 0 with SMTP; 7 Oct 2004 12:19:20 -0000 Date: Thu, 7 Oct 2004 12:19:20 +0000 (UTC) From: C J Kenneth Tan -- OptimaNumerics To: CHEMISTRY-.at.-ccl.net Subject: [Announcement] CFP: ICCSA 2005: Technical Session on Molecular Structures and Processes Message-ID: Organization: "OptimaNumerics" URL: http://www.OptimaNumerics.com MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ICCSA2005 2005 International Conference on Computational Science and its Applications Singapore, May 09-12, 2005 http://www.iccsa.org TECHNICAL SESSION ON MOLECULAR STRUCTURES AND PROCESSES We are organizing a technical session on "Molecular Structures and Processes" at the ICCSA-2005 to be held in Singapore on May 09-12. You are cordially invited to SUBMIT a SHORT PAPER (from 6 to 10 pages Letter or A4 format) for oral presentation. The paper should contain new unpublished results and will appear (after passing the standard reviewing process) in a special issue of "Lecture Notes in Computer Science" (LNCS), Springer-Verlag, that will be delivered at the Conference. The DEADLINE for the submission of the paper is December 10. Editing information and other details can be obtained from the iccsa2005 web site. The paper should be submitted in the camera-ready format of Lecture Notes in Computer Science (http://www.springer.de/comp/lncs/authors.html) The motivation for organizing a technical session on this subject stems out from the fact that the increased capability of integrating electronic structure, dynamics, kinetics, fluid dynamics, electrodynamics and statistical treatments to reproduce observable properties and thermodynamics quantities has made > computational chemistry an important test bed for innovative computational tools and enviroments. The technical session will represent a high level forum for exchanging information and ideas about computational molecular sciences and the use of modern computing technologies to support the advance in research, applications and educational tools in several innovative fields. 2. Important Dates and contact information Paper submission deadline : December 10, 2004 Notification of acceptance : January 10, 2005 Camera ready papers and Pre-registration: February 10, 2005 ICCSA 2005 Conference : May 09-12, 2005 For further details please contact noelia-.at.-dyn.unipg.it or Prof. Antonio Lagana' at the address below Prof. Antonio Lagana' Department of Chemistry University of Perugia Via Elce di Sotto, 8 06123, Perugia Italy e-mail: noelia-.at.-dyn.unipg.it tel: +39 075 585 5527 fax: +39 075 585 5606 From chemistry-request@ccl.net Thu Oct 7 03:31:53 2004 Received: from cuces1.unisi.it (cuces1.unisi.it [193.205.4.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i978VqOH029514 for ; Thu, 7 Oct 2004 03:31:52 -0500 Received: from mailsrv.unisi.it by mailsrv.unisi.it (PMDF V6.2-X17 #30967) id <01LFQWN4DKZ4924TUA.-at-.mailsrv.unisi.it> for chemistry.-at-.ccl.net; Thu, 07 Oct 2004 10:41:02 +0200 (MET-DST) Date: Thu, 07 Oct 2004 10:41:02 +0200 (MET-DST) From: forli.-at-.unisi.it Subject: RE: CCL:FREE MD software To: rwoodphd.-at-.msn.com Cc: chemistry.-at-.ccl.net Message-id: <01LFQWN4DMV6924TUA.-at-.mailsrv.unisi.it> X-yahMAIL: YAHMAIL AXP-1.8.0 (MIME) (PMDF) (CGILIB AXP-1.6.12/OBJ) X-Spam-Status: No, hits=1.1 required=7.5 tests=NO_REAL_NAME,SUBJ_FREE_CAP autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net As Masa already wrote, you can point at Tinker or Namd (the second one can be parallelized easily). I suggest you also the Vigjaan Live Linux at http://www.vigyaancd.org/ that is a Live Distribution from Knoppix, that runs on every pc without installing itself. It contains Tinker, Gromacs (anoter MD software), Ghemical (minimization and semiempirical) and other interestint stuff for modelling. It's freely downloadable, just burn and try it. Have a nice day! Stefano >Hi all > >Can anyone point me to some free software to do molecular dynamics simulations that run or runs under Windows (preferably), Cygwin or Linux? I'd prefer Windows programs, but the other two would work as well. I'm on a real low budget, so I really need some free programs. > >Thanks in advance, >Richard > From chemistry-request@ccl.net Thu Oct 7 07:28:54 2004 Received: from titanio.mater.unimib.it (titanio.mater.unimib.it [149.132.101.60]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i97CSnXV018747 for ; Thu, 7 Oct 2004 07:28:50 -0500 Received: from rutenio.unimib.it (unverified [149.132.99.56]) by titanio.mater.unimib.it (SurgeMail 2.0g) with ESMTP id 113094 for ; Thu, 07 Oct 2004 14:39:26 +0200 Message-Id: <5.2.1.1.0.20041007115435.034b58b0.-at-.pop.mater.unimib.it> X-Sender: narducci.-at-.pop.mater.unimib.it X-Mailer: QUALCOMM Windows Eudora Version 5.2.1 Date: Thu, 07 Oct 2004 14:40:01 +0200 To: chemistry.-at-.ccl.net From: Dario Narducci Subject: running Babel under WinXP Pro Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Server: High Performance Mail Server - http://surgemail.com X-Authenticated-User: narducci Domain titanio.mater.unimib.it X-Vpipe: Scanner said clean (/opt/rav/bin/ravdmail ) X-Aspam: For explanation see http://netwinsite.com/surgemail/aspaminfo.htm X-Aspam: Words 0.0 -outgoing -x-server -return-path -gmt -msn -localhost -x-rcpt-to -explanation -progress X-Aspam: URLS scored 0.8 smitespam.com surgemail.com knowitall.com mater.unimib.it netwinsite.com msn.com X-Aspam: Best match was sample aspam_good\m1.msg X-Aspam: Total 0.8 X-IP-stats: Incoming Last 0, First 106, in=462, out=0, spam=0 X-External-IP: 149.132.99.56 Dear Netters, my brand new PC runs under WinXP Pro (SP2). With my previous PC (Win98) I never had trouble running Babel in a DOS shell. Here, although the PC has plenty of memory, Babel (1.05d) stops whatever input I use. I get an "Unable to allocate memory for connections" message. I understand WinXP DOS shell is not a real DOS shell but, in spite of my effort to set conveniently the .NT config files, I got nothing. Since I'm not aware of any real Win version of Babel, this is making a problem. Does anyone know a turnaround to it? Thanks ================================= oOo ============================== prof. Dario Narducci, Univ. of Milano Bicocca Dept. of Materials Science, v. R. Cozzi 53, I-20125 Milano ph. +39-02-6448-5137, fax -5400, mailto:dario.narducci.-at-.unimib.it http://www.mater.unimib.it/narducci/ ================================= oOo ============================== From chemistry-request@ccl.net Thu Oct 7 13:05:02 2004 Received: from wmail.atlantic.net (wmail.atlantic.net [209.208.112.158]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i97I50fI015795 for >ccl.net>; Thu, 7 Oct 2004 13:05:00 -0500 Received: (qmail 28309 invoked by uid 89); 7 Oct 2004 18:16:24 -0000 Received: from unknown (HELO ?12.27.134.96?) (patrick<>hyper.com@12.27.134.96) by wmail.atlantic.net with SMTP; 7 Oct 2004 18:16:24 -0000 Message-ID: <4165884A.8060403<>hyper.com> Date: Thu, 07 Oct 2004 14:17:46 -0400 From: Joe Patrick >hyper.com> User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.7.1) Gecko/20040707 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry<>ccl.net Subject: HyperChem Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Good Day, I work for Hypercube, Inc. makers of HyperChem. We would like to hear opinoins from CCL in regards to our software. If you have any experience with or comments about the software, please contact me at patrick<>hyper.com. Thank you for your time. Best Regards, Joe Patrick From chemistry-request@ccl.net Thu Oct 7 14:38:42 2004 Received: from hotmail.com (bay4-dav4.bay4.hotmail.com [65.54.170.108]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i97JccfI024745 for ; Thu, 7 Oct 2004 14:38:38 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Thu, 7 Oct 2004 12:50:01 -0700 Received: from 67.41.169.179 by BAY4-DAV4.phx.gbl with DAV; Thu, 07 Oct 2004 19:49:51 +0000 X-Originating-IP: [67.41.169.179] X-Originating-Email: [rwoodphd_at_msn.com] X-Sender: rwoodphd_at_msn.com From: "Richard Wood" To: Subject: Re: FREE MD software Date: Thu, 7 Oct 2004 13:49:48 -0600 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0021_01C4AC74.82DE3140" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2900.2180 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 Message-ID: X-OriginalArrivalTime: 07 Oct 2004 19:50:01.0873 (UTC) FILETIME=[D5713010:01C4ACA6] X-Spam-Status: No, hits=3.7 required=7.5 tests=HTML_30_40,HTML_MESSAGE, RCVD_IN_DYNABLOCK,RCVD_IN_SORBS,SUBJ_FREE_CAP autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_0021_01C4AC74.82DE3140 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi all Thanks to everyone that replied. The concensus seems to be Tinker, = which I have downloaded and installed, and I really like the GUI that = runs it. It seems that Tinker will only open "certain" kinds of files. For = example, I'm trying to create some double stranded DNA molecules using = HyperChem 5 and then I want to read them into Tinker. But it can't = handle the fact that there is a phosphate group at each end that isn't = attached to anything. Tinker wants to attach the two phosphates such = that instead of two separate chains, there is one big cyclic molecule. = It could be that I'm not building my DNA correctly in HyperChem. If I = add the 5 and 3 caps, Tinker doesn't like that. Any tips or suggestions? They'd be most welcome. TIA. Richard ----- Original Message -----=20 From: Richard Wood=20 To: CHEMISTRY_at_ccl.net=20 Sent: Wednesday, October 06, 2004 4:24 PM Subject: FREE MD software Hi all Can anyone point me to some free software to do molecular dynamics = simulations that run or runs under Windows (preferably), Cygwin or = Linux? I'd prefer Windows programs, but the other two would work as = well. I'm on a real low budget, so I really need some free programs. Thanks in advance, Richard ------=_NextPart_000_0021_01C4AC74.82DE3140 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hi all

Thanks to everyone that replied. = The=20 concensus seems to be Tinker, which I have downloaded and installed, and = I=20 really like the GUI that runs it.

It seems that Tinker will only open = "certain" kinds=20 of files. For example, I'm trying to create some double stranded = DNA=20 molecules using HyperChem 5 and then I want to read them into = Tinker. But=20 it can't handle the fact that there is a phosphate group at each end = that isn't=20 attached to anything. Tinker wants to attach the two phosphates = such that=20 instead of two separate chains, there is one big cyclic molecule. = It could=20 be that I'm not building my DNA correctly in HyperChem. If I add = the 5 and=20 3 caps, Tinker doesn't like that.

Any tips or suggestions? They'd = be most=20 welcome.

TIA.

Richard

----- Original Message -----
From:=20 Richard = Wood=20
To: CHEMISTRY_at_ccl.net

Sent: Wednesday, October 06, = 2004 4:24=20 PM

Subject: FREE MD software

Hi all

Can anyone point me to some free = software to do=20 molecular dynamics simulations that run or runs under Windows = (preferably),=20 Cygwin or Linux? I'd prefer Windows programs, but the other two = would=20 work as well. I'm on a real low budget, so I really need some = free=20 programs.

Thanks in advance,

Richard

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