Dear Francois
thank you so much for the links, I will also check those tutorials.
Bonne journeé et merci
Vince
2016-04-09 10:19 GMT+02:00 FyD <fyd.q4md-forcefieldtools.org>:
> Dear Vince,
>
> You could use PyRED at R.E.D. Server Dev. to generate the required
> force field:
> http://upjv.q4md-forcefieldtools.org/REDServer-Development/
>
> See Tutorials:
> http://q4md-forcefieldtools.org/Tutorial/Tutorial-4.php
> http://q4md-forcefieldtools.org/Tutorial/Tutorial-4-demo21.pdf
>
> regards, Francois
>
>
> > Is it possible to obtain proper tetrahedral metal geometry for a modified
> > peptide, whose structure was calculated using nmr restraints and using
> > AMBER in restrained MD method.
> > I am currently using non-boded ZAFF model to handle zinc. In my
> calculation
> > of 200ps rMD in GB model metal geometry is deviated from ideal geometry
> > (tetrahedral to trigonal bipyramidal). For the moment I have removed the
> > nmr restraints in the coordination, because on the ligand peaks was not
> > identified due to sever overlap and since bond between ligands were
> > defined. Could any one suggest me in solution NMR structure is it
> possible
> > to maintain geometry in rMD protocol.
>
>
>
>
> F.-Y. Dupradeau
> ---
> http://q4md-forcefieldtools.org/FyD/
>
>
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Received on Sat Apr 09 2016 - 04:30:03 PDT
