[gmx-users] Simulation of a protein confined in a box

Omer Markovitch omermar at gmail.com
Fri Oct 10 11:33:40 CEST 2008

Boundary should not "precisely" be around the protein, otherwise some parts
of the protein would "feel" other parts via the boundary.
In general, if you apply periodic boundary conditions (PBC), take the
dimensions as such so the protein would NOT feel the PBC.

Say you have an unfolded protein (or a MD during which a protein unfolds)
whose length is about 20 Angstroms, and you use no explicit solvent. You
might not want to take the dimension of the box to be smaller they, say, 40
Its just an example.


Koby Levy research group,
Weizmann Institute of Science.

On Fri, Oct 10, 2008 at 11:03, Lee Soin <nomadoro at gmail.com> wrote:

> But the problem is: how to define a boundary?
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