Sum: FF for polymers



 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
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 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
 ---------------------------------------------------------------