[gmx-users] interaction with walls in non-pbc system

David van der Spoel spoel at xray.bmc.uu.se
Wed Apr 13 08:57:20 CEST 2005

On Tue, 2005-04-12 at 17:27 -0300, Milton Taidi Sonoda wrote:
> Hi all
> Somebody knows how are the interactions between atoms and
> simulating system walls with non-periodic boundary conditions?
This question has come up a few times before, check the archives.

The easiest way is to make inpenetrable walls of atoms that are frozen.
Then you can use any type of PBC you want.

> Thanks in advance
> Milton Taidi Sonoda
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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://xray.bmc.uu.se/~spoel

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