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

From: Lars Hemmingsen <[email-masked]>
Date: Fri, 28 Mar 1997 09:50:40 +0100

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:

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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
[email-masked]
***************************************************************************
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
[email-masked]
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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: [email-masked]
e-mail: [email-masked]
e-mail: [email-masked]
************************************************************************
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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