[gmx-users] Wall feature
gmx3 at hotmail.com
Wed May 2 10:12:45 CEST 2007
>From: David van der Spoel <spoel at xray.bmc.uu.se>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] Wall feature
>Date: Tue, 01 May 2007 21:48:50 +0200
>Luis Moux wrote:
>>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
>>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,
>>gmx-users mailing list gmx-users at gromacs.org
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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.
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).
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