From: David van der Spoel <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: Discussion list for GROMACS users <[email protected]>
Subject: Re: [gmx-users] Wall feature
Date: Tue, 01 May 2007 21:48:50 +0200
Luis Moux wrote:
Hi
There is a new feature in the CVS version of GROMACS that lets one put
walls at z=0.
I was wondering whether there is a way to chemically link a residue to
this wall.
Or, if this were not possible, how could I fix the (absolute) position
of a residue so that it doesn't translate during a simulation?
Thanks in advance,
Luis Moux-Dominguez
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the walls are analytical, there are no particles. you probably want to make
a wall from frozen particles. read up on the freeze option in mdp files.
--
David.
I actually use the wall feature with a chemically bonded atom.
You can fix the atom by adding a position restraint in the topology
(see the manual).
Berk.
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