[gmx-users] Wall feature
David van der Spoel
spoel at xray.bmc.uu.se
Tue May 1 21:48:50 CEST 2007
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
> 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
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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