From: Jevgenij Raskatov (
Date: Wed Feb 25 2015 - 21:07:32 CST

Dear all,

I am running simulations using periodic boundary condition. Sometimes I
will see the molecule partially diffuse out of the box and enter from the
other side - can I assume that in those instances the solvation is fully
accounted for due to periodicity and the relevant waters are simply in
neighboring boxes that are not shown?



Dr. Jevgenij A. Raskatov
Assistant Professor in Chemistry and Biochemistry
Tel.: +1-831-459-2978
Department of Chemistry and Biochemistry
Physical Science Building 356
1156 High Street
Santa Cruz, CA
95064 USA