AMBER Archive (2008)

Subject: Re: AMBER: regarding rigid molecules

From: Germain Vallverdu (germain.vallverdu_at_lcp.u-psud.fr)
Date: Thu Oct 16 2008 - 06:02:49 CDT

Hi

Look at ntr=1 and the restraint_wt and restraintmask flags. With theses
flags you can freeze some residue or molecules that you define in the
restraintmask flag with a force constant that you define in the
restraint_wt flag.

Germain

aneesh cna a écrit :
> Dear Amber Users,
> I am using Amber 9.0 for simulating a system with
> 3-site Carbon dioxide. I want to keep Carbon dioxide as rigid
> molecules through out the simulation. How to do this in Amber? How to
> mention this in the input file ?
>
> Thanks in Advance
> Aneesh
> 

-- 
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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