Thank you very much for your reply. Well I have got the papers by Cornell and Wang but I
need something more basic with explainations about driving bond, angle and dihedral etc.,
parameters from qm calculations and x-ray data.
Cheers,
NP
---------------------------------------
Necmettin Pirinccioglu
Department of Chemistry
University of Dicle
e-mail. pirincn at dicle dot edu dot tr
phone. +90 (0412) 2488550 (ext. 3055)
----------------------------------------------
> -----Original Message-----
> From: InSuk Joung <i.joung.gmail.com>
> To: AMBER Mailing List <amber.ambermd.org>
> Date: 09-04-2010 04:44
> Subject: Re: [AMBER] developing amber force field
>
> I am not sure how basic stuffs you want. But, in order to understand AMBER
> force field, it is a good start to read the paper about FF94 (Cornell et al.
> JACS 117, 5179). For small molecules, you can search articles with the
> keyword, GAFF(General AMBER force field). See Wang et al. J comput chem
> 25,1157.
> Good luck!
>
> On Thu, Apr 8, 2010 at 3:46 PM, Necmettin Pirinccioglu <pirincn.dicle.edu.tr
> > wrote:
>
> > I am interested in developing force field parameters for some small organic
> > and
> > organo-metalic compounds. I have searched the literature and internet
> > including amber
> > archive but I did not find any basic source regarding how the amber force
> > fields are
> > developed from scratch.
> > I would be glad if you could provide such a source.
> > Best wishes
> > Necmettin
> > ---------------------------------------
> > Necmettin Pirinccioglu
> > Professor of Organic Chemistry
> > Department of Chemistry
> > University of Dicle
> > e-mail. pirincn at dicle dot edu dot tr
> > phone. +90 (0412) 2488550 (ext. 3055)
> > ----------------------------------------------
> >
> >
> >
> >
> >
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Best,
> InSuk Joung
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Received on Fri Apr 09 2010 - 02:30:06 PDT
