[gmx-users] Solvation box size

Bob Johnson robertjo at physics.upenn.edu
Tue Nov 29 17:51:07 CET 2005

Hello everyone,
What is a good rule of thumb for creating solvation boxes and using periodic
boundary conditions? For example, I am currently positioning molecules in a box
so that they are about 1/2 of the LJ cutoff away from the box edge. This is to
ensure that each molecule doesn't interact with its image. Is this a good
Bob Johnson

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