From goeller /at\pc04.chemie.uni-jena.de Fri Jun 5 03:38:36 1998 Received: from cnve.rz.uni-jena.de (root*- at -*cnve.rz.uni-jena.de [141.35.1.32]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA09540 Fri, 5 Jun 1998 03:38:33 -0400 (EDT) Received: from fsuj03.rz.uni-jena.de (root-: at :-fsuj03.rz.uni-jena.de [141.35.2.32]) by cnve.rz.uni-jena.de (8.8.7/8.8.7) with ESMTP id JAA03546 for ; Fri, 5 Jun 1998 09:38:28 +0200 (MESZ) Received: from pc04.chemie.uni-jena.de (pc04.chemie.uni-jena.de [141.35.29.60]) by fsuj03.rz.uni-jena.de (8.7.1/8.6.10) with SMTP id JAA18135 for ; Fri, 5 Jun 1998 09:38:24 +0200 (MESZ) Received: from localhost by pc04.chemie.uni-jena.de (5.65v3.2/1.1.10.5/28Jan98-0152PM) id AA27053; Fri, 5 Jun 1998 09:38:27 +0200 Sender: goeller#* at *#pc04.chemie.uni-jena.de Message-Id: <3577A073.167E {*at*} pc04.chemie.uni-jena.de> Date: Fri, 05 Jun 1998 09:38:27 +0200 From: Andreas Goeller X-Mailer: Mozilla 3.0Gold (X11; I; OSF1 V4.0 alpha) Mime-Version: 1.0 To: chemistry%!at!%www.ccl.net Subject: Sum: FF for polymers Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters, here's the summary regarding the following question: could you please point me to force fields (public domain and commercial) parametrized for polymers? Or to those which could be easily reparametrized for this purpose? Possibility for MD would be favourable, but not necessary. I will post the results to the list. _____________________________________________________________________ shortly: - Dreiding and Dreiding II - Molecular Simulations offers the PCFF and the COMPASS forcefield developed from CFF - Suter, U. W.; Flory, P. J. Macromolecules 1975 8 765 - UFF - CFF - MMP, MMP2, MMP3 - YASP (Max-Planck-Ges. for Polymer-science in Mainz) AMBER, OPLS, MMx, CharMM seem not to be applicable except one considers DNA and proteins as polymers (biopolymers) as was suggested Thank you all very much for the information. ________________________________________________ Dreiding and Dreiding II are pretty popular as they have united atoms built in. I don't know if they are in public domain or not but they are definately implemented in Cerius2 by MSI Good Luck David Tilbrook ********************************************************** Dr. David A. Tilbrook Biomaterials in Relation to Dentistry IRC in Biomedical Materials, B.M.S 2.21.2 Queen Mary and Westfield College (East Gate), Mile End Road, London E1 4NS Tel. 0171 2957974, Fax. 0171 2957979 *********************************************************** Tel: 0171 2957974 Fax: 0171 2957979 e-mail D.A.Tilbrook ":at:" mds.qmw.ac.uk ********************************************************** _____________________________________________________ Dear Andreas, have a look to the force fields link at: http:/antas.agraria.uniss.it/software.html you may probably find something of your interest. bye Bruno Dr Bruno Manunza Molecular Modeling Lab DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno-: at :-antas.agraria.uniss.it web: http://antas.agraria.uniss.it ____________________________________________________ Molecular Simulations offers the PCFF and the COMPASS forcefield which are intended for applications to polymers and organic materials. PCFF was developed based on CFF. See for parametrization, testing and validation : Sun et al. JACS, 116 (1994) 2978 Sun, J. Comp. Chem. 15 (1994) 752 Sun, Marcomolecules 28 (1995) 701 COMPASS (Condensed phase Optmized Molecular Potentials for Atomistic Simulation Studies) is the successor of PCFF. It is the first force field being parameterized using condensed-phased properties in addition to ab initio data and empirical data for gas phase molecules. It also accounts for temperature-dependent condensed phase properties. See: Rigby, Polymer International 44 (1997) 311. Best regards Klaus ------------------------------------------- Klaus Stark,PhD Application Scientist Molecular Simulations Ltd. 230/250 The Quorum, Barnwell Road Cambridge CB5 8RE England Phone : 0044-1223-507548 ********** NEW ******************* Mobile : 0044-411-886564 ********** NEW ******************* Fax : 0044-1223-413301 E-Mail : kstark-!at!-msicam.co.uk Web Page : http://skanda.msicam.co.uk/~kstark (only for internal use) Catalysis Examples : http://www.msi.com/info/applications _____________________________________________________ One of the earliest implementations of force field modeling to polymers (of which I am aware) is that of Suter and Flory. It doesn't have a common name, but is first reported in: Suter, U. W.; Flory, P. J. Macromolecules 1975 8 765. Much of Suter's more recent work involves variations on this, and he has successfully employed periodic boundary conditions in molecular dynamic simulations. The DREIDING force field has also been used to model polymers, see: Fan, C. F.; Gagin, T.; Chen, Z. M.; Smith, K. A. Macromolecules 1994 27 2383. Jones, M.-C. G.; Martin, D. C. Macromolecules 1995 28 6161. Kitano, Y.; Usami, I.; Obata, Y.; Okuyama, K.; Jinda, T. Polymer 1995 36 1123. The UFF formulation has also been used to model polymers, see: Grigoras, S.; Qian, C.; Crowder, C.; Harkness, B.; Mita, I. Macromolecules 1995 28 7370. The CFF formulation has also been used to model polymers, see: Sun, H.; Mumby, S. J.; Maple, J. R.; Hagler, A. T. J. Am. Chem. Soc. 1994 116 2978. Meier, R. J.; Maple, J. R.; Hwang, M.-J.; Hagler, A. T. J. Phys. Chem. 1995 99 5445. I hope this helps. --------------------------------- Matthew F. Schlecht DuPont Agricultural Products Newark, DE 19714-0030 USA tel 302-366-5760 fax 366-5738 Matthew.F.Schlecht ^%at%^ usa.dupont.com schlecmf.,at,.hotmail.com --------------------------------- __________________________________________________________ We have recently developed a new force field, COMPASS, specifically adapted to condensed phases with a focus on polymers. A couple of papers have appeared in print so far with others in preparation. The published papers focused on polysiloxanes, and alcohols, ethers and polyethers. The references are: H. Sun & D. Rigby, Spectrochimica Acta Part A 53, 1301-1323 (1997) D. Rigby, H. Sun & B.E. Eichinger Polymer International 44, 311-330 (1997) Parameters are given for the polymers covered in the papers, while the force field in its entirety is available as a commercial product from Molecular Simulations. Best Regards, David Rigby MSI Polymer Project ___________________________________________________________ Regarding forcefields for polymers; MMP MMP2 MMP3 are the only ones I know of specifically oriented towards polymers. Hope this helps. R. Valluzzi Tufts Biotechnology Center Dept. Chemical Engineering Medford, MA ___________________________________________________________ Andreas Goeller --------------------------------------------------------------- Dr. Andreas Goeller Institut fuer Physikalische Chemie Friedrich-Schiller-Universitaet Lessingstr. 10 phone: +49(0)-3641-948352 D-07743 Jena fax: +49(0)-3641-948302 (secretary) Germany email: goeller #at# pc04.chemie.uni-jena.de http://www.uni-jena.de/chemie/photo/goeller/goeller.html --------------------------------------------------------------- Dr. Andreas Goeller ehemals Computer Chemie Centrum email: goeller: at :organik.uni-erlangen.de http://www.organik.uni-erlangen.de/clark/goeller/goeller.html ---------------------------------------------------------------