Dear Saman,
Yes it is true, harmonic restraints (ntr) should be the unique
solution when you want to fix coordinates. However, in some few cases
I find belly useful like when I do simulations of biosensors (a DNA
linked to a metalic surface, for example). If you work with isotropic
conditions with "classical" atoms you might only need ntr.
Best,
Florent
On Tue, 26 Jul 2016 09:38:42 +0000 (UTC)
Saman Yousuf ali <saman.yousufali64.yahoo.com> wrote:
> Dear all,
> Is it true that the use of ntr is better than ibelly to completely
>freeze certain groups during molecular dynamics simulation?
>
> Best Regards, Saman
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
-------------------------------------------------
Dr Florent Barbault
Maitre de conferences / Associate professor
Universite Paris Diderot
Laboratoire ITODYS
15 rue Jean de Baïf, bâtiment Lavoisier
75013 Paris FRANCE
http://florentbarbault.wordpress.com/
tel : (33) 01-57-27-68-61
e-mail : florent.barbault.univ-paris-diderot.fr
-------------------------------------------------
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jul 26 2016 - 03:30:02 PDT
