Hi Mr Tsjerkw, Thanks for your mail. Infact I intented to attach the reference link but I missed it. Anyway here is the link where I taken the value of Kb. Infact the reference only talk between Fe and O atoms. I belive this value will be more reasonably for my purpose. I will update the outcome of the result of MD using this restraints after my work completes.
In mean time here is the reference link " http://www.jbc.org/cgi/content/full/280/51/42188 " For quick find out on the page , use this key work "force constant of 4.0 kcal/mol/Å2" and please let me know the validity of my judgement. With Thanks ! B.Nataraj On Wed, 10 May 2006 13:50:17 +0200, "Tsjerk Wassenaar" <[EMAIL PROTECTED]> said: > Hi Raja, > > No objections from my side. But if you could also include the > references resulting from your literature study, that would be nice to > have in the archive (may save somebody searching the literature to > find some iron - ligand parameters). > > Cheers, > > Tsjerk > > On 5/10/06, raja <[EMAIL PROTECTED]> wrote: > > > > Hi gmxions, Based on the litterature search , I am going to use Kb > > value of " 4 Kcal/mol A2" (1673.6 KJ/mol nm2)as harmonic bonded > > force field constant(type 6) for restraining distance of Fe(II) > > ligated with atoms of 2 Nitrogen and 1 Oxygen. If any one having > > objection please correct me ): . > > > > > > With thanks ! > > B.Nataraj > > -- > > raja [EMAIL PROTECTED] > > > > -- > > http://www.fastmail.fm - Send your email first class > > > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post > > (un)subscribe requests to the list. Use the www interface or send it > > to [EMAIL PROTECTED] Can't post? Read > > http://www.gromacs.org/mailing_lists/users.php > > > > > > -- > > Tsjerk A. Wassenaar, M.Sc. Groningen Biomolecular Sciences and > Biotechnology Institute (GBB) Dept. of Biophysical Chemistry > University of Groningen Nijenborgh 4 9747AG Groningen, The Netherlands > +31 50 363 4336 -- raja [EMAIL PROTECTED] -- http://www.fastmail.fm - A no graphics, no pop-ups email service _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php