c.spronk at cmbi.kun.nl
Fri Oct 18 10:48:37 CEST 2002
just set r0 to 0.124-delta and r1 to 0.124+delta, where delta is the
tolerance you allow on the distance (say 0.05nm or so) . In your case r2 is
not so important, just set it to 1.0.
----- Original Message -----
From: "Arpita Aravind" <arpita_aravind at yahoo.com>
To: <gmx-users at gromacs.org>
Sent: Friday, October 18, 2002 12:26 AM
Subject: [gmx-users] Distance_restraint
> I would like to distance_restraint two atoms (inside
> one molecule) from the present distance of 0.757nm to
> 0.124nm. It is not clear to me how to choose r0, r1
> and r2 in eqn.(4.61) on Page 64 of the GROMACS manual.
> Could you please help me.
> Thank you.
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