Re: [AMBER] ntr vs ibelly.

From: Barbault Florent <>
Date: Tue, 26 Jul 2016 12:13:21 +0200

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.


On Tue, 26 Jul 2016 09:38:42 +0000 (UTC)
  Saman Yousuf ali <> 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

Dr Florent Barbault
Maitre de conferences / Associate professor

Universite Paris Diderot
Laboratoire ITODYS
15 rue Jean de Baïf, bâtiment Lavoisier
75013 Paris FRANCE
tel : (33) 01-57-27-68-61
e-mail :

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Received on Tue Jul 26 2016 - 03:30:02 PDT
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