AMBER Archive (2008)

Subject: Re: AMBER: input

From: Germain Vallverdu (germain.vallverdu_at_lcp.u-psud.fr)
Date: Tue Oct 21 2008 - 04:36:40 CDT

Hello

see ntr =1 and the flags restraintmask and restraint_wt

In your case you should use restraintmask = ":*@CA & :num1-num2"

where num1 and num2 are the first and the last numbers of
cristallographic water

Germain

Urszula Uciechowska a écrit :
> Dear Amber Users,
>
> I would like to apply positional restraints on the backbone CA and the crystal waters to fix their
> Cartesian coordinates. Could somebody please help me with this?
>
> Thanks a lot in advance
> Urszula
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-- 
Germain Vallverdu
Laboratoire de Chimie Physique
Université Paris Sud 11
germain.vallverdu_at_lcp.u-psud.fr
ma page perso <http://pagesperso.lcp.u-psud.fr/vallverdu/>
01 69 15 30 38 / 06 88 59 08 87
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