AMBER Archive (2008)

Subject: Re: AMBER: Differentiating the force constant of distance restraints

From: Germain Vallverdu (germain.vallverdu_at_lcp.u-psud.fr)
Date: Thu Oct 16 2008 - 04:07:07 CDT

Hi

In your DISANG file you have to write one &rst namelist for each
distance on which you want to put a restraint :

# potentiel symetrique centre autour de tors=10
&rst iat=21,22,24,25,r1=-360.0, r2=10, r3=10, r4=360.0,
rk2=10.0, rk3=10.0, /
&rst iat=21,22,24,33,r1=-360.0, r2= 190, r3= 190, r4=360.0,
rk2=10.0, rk3=10.0, /
&rst iat=20,21,22,24,r1=-360.0, r2=0.0, r3=0.0, r4=360.0,
rk2=20.0, rk3=20.0, /
&rst iat=36,21,22,24,r1=-360.0, r2=180.0, r3=180.0, r4=360.0,
rk2=20.0, rk3=20.0, /
&rst iat=36,20,21,22,r1=-360.0, r2=180.0, r3=180.0, r4=360.0,
rk2=40.0, rk3=40.0, /
&rst iat=33,25,24,22,r1=-360.0, r2=180.0, r3=180.0, r4=360.0,
rk2=40.0, rk3=40.0, /

This is for dihedrals but it is the same for distance with only to
numbers for iat.

Germain

Francesca Poletti a écrit :
> Hi all,
> I have a file, created with the tool makeDIST_RST, containing 3
> distance restraints between 3 couple of atoms, but the indication of
> rk2 and rk3 is present only for the first one. Is it possible to apply
> different force constants for the other 2 restraints? and in this
> case, it is sufficient to add the rk2 and rk3 values to the other rows
> or I have to modify this file in a different way?
> thanks,
> Francesca
> 

-- 
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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