CCL:Summary:MM parameters for NO3-,CO3--,SO4--,PO4---,HPO4--



 Hi all !
 This is a summary of the replies to a question I posted earlier
 this week:
 > Does anyone have MM parameters or references where parameters may be found
 > (atomic charges, force constants, van der Waals) for NO3-, CO3--, SO4--,
 > PO4--- or HPO4-- ?
 > All answers will be greatly appreciated.
 >
 > I will summarise if there is an interest in such a summary (judging
 > from the replies I get).
 >
 >                Thanks in advance,              yours Lars Hemmingsen
 Thanks to all who replied:
 *************************************************************************
 Alexandre Hocquet wrote:
 Estimado Lars,
 Here is what i found in "published force field parameters" in
 Rev.Comp.Chem.Vol6
 (1995) :
 amber  nitrate : Guilbaud, J.Phys.Chem., 97, 5685 (1993)
 dreiding carbonate : Fan, Macromolecules, 27, 2383 (1994)
 opls  sulfate : Cannon, J.Comput. Chem., 14, 995, (1993)
 Unfortunately they are all from different force fields. Moreover, i dont
 actually know these references so i cant tell if it is exactly what you need.
 Please forward me the results of your query.
 Amicalement,
 Alexandre Hocquet
 Laboratorio de Cristalografia
 Facultad de Ciencias Fisicas
 Universidad de Chile
 Blanco Encalada, 2008
 Santiago
 CHILE
 fax : 56 2 696 73 59
 ahocquet "at@at" tamarugo.cec.uchile.cl
 ***************************************************************************
 Kenny Lipkowitz wrote:
 Try looking at Appendix I (Published Force Field Parameters by Osawa and
 Lipkowitz) in Reviews in Computaional Chemistry, Vol. 6, 1995, VCH Publishers,
 Inc. maybe something exists there.
 Kenny
 lipkowitz "at@at" chem.iupui.edu
 ***************************************************************************
 Bruno Manunza wrote:
 There have been a couple of postings regarding this subject today,
 yours an one from Sanjoy Bandyopadhyay asking for MM parameter for SO4--
 and CH2/CH3. You'll probably have to compute charges fitting the
 Electrostatic potential of your molecules according to a strategie like
 RESP (gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/resp)
 (see also the AMBER page at this regard
 (http://www.amber.ucsf.edu/amber/amber.html). You may keep in
 mind also
 that either GAUSSIAN.XX, GAMESS and MOPAC have options which allow to
 compute the partial atomic charges according to this philosophy.
 The force constants and van der Waals parameters for CH2, CH3, PO4, CO3
 may be taken from the Cornell et al. AMBER force field
 (http://www.amber.ucsf.edu/amber/ff94.html)or from the MM3
 force field
 (http://europa.chem.uga.edu/cgi-bin/mm3para) (strike 8-9
 blanks in the
 form field to obtain a complete list). By the way we are trynk to keep
 update a list of force field links on ur site and you may have a lok to
 the molecular databases page on http://antas.agraria.uniss.it.
 Hope it helps
         Regards
         	Bruno
 --
 Dr Bruno Manunza
 DISAABA - Environmental Sciences Dept.
 V.le ITALIA 39
 07100 SASSARI, ITALY
 phone 39 79 229215
 fax   39 79 229276
 e-mail: bruno "at@at" antas.agraria.uniss.it
 e-mail: bruno "at@at" tharros.dipchim.uniss.it
 e-mail: gx6bot81 "at@at" cray.cineca.it
 ************************************************************************
 Merete Sjovoll wrote:
 for a force field for sufate, look at reference
 J.D.Gale, Phil. Mag. B 73 (1996) 3-19
 I would be very interested if somebody can give you the reference to the
 forcefield of nitrate, so please report this to the CClist or to me personally!
 Best regards
 Merethe Sjovoll
 --
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