[gmx-users] Re: System size and minimum image convention

Dr. Vitaly Chaban vvchaban at gmail.com
Fri Feb 22 11:04:08 CET 2013

>why for a binary
> (solute+solvent) the size should be larger than 2 Rc? I thought minimum
> image convention works for all atoms (solute ans solvent) and this makes
> sure forces are not double-counted. What if the solute is a polymer, I mean
> how can one calculate diameter of a long chain?

If the box size is NOT larger than 2Rc than Rc is larger than a half
of the box. If it is larger than a half of the box than minimum image
convention cannot work.

This is not a good idea to use so small box. You will end up with
methodological problems of some kind eventually.

Dr. Vitaly Chaban

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