On 2/21/13 6:10 PM, Elisabeth wrote:
Hello everyone,
Does anyone know if the minimum image convention has something to do with
the box size effect (independence of simulation results from system size) ?
i.e. When the box size is larger than 2*r_c, does this ensure that the
results are independent of size pf the system (number of atoms in box)?
Please guide me if I am confusing these two issues with each other,
The finite size effect and minimum image convention are different. The minimum
image convention simply says that your molecules should not have their forces
double-counted through interactions in the central unit cell and a neighboring
one. That leads to spurious dynamics. A box of 2*r_c is an absolute minimum,
but if there is a solute involved (i.e. not pure solvent) then your box must be
larger (diameter of solute + 2*r_c).
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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