From: Morteza Jalalvand (
Date: Sun Jan 03 2016 - 10:53:44 CST

Dear developers,

In mergemols and selections2mol procedures (in topoutils.tcl), the box of
the new molecule is considered to be the largest of the available of boxes
(ie by setting a, b, and c to max of each molecule's a, b, and c) which is
necessary but not sufficient. If two molecules have the same a, b, c but
one of them is displaced relative to the other the box found by these
procedures can't contain both of them.

This could cause problems in writelammpsdata procedure of topolammps.tcl
where cell dimensions found by min/max search are overridden by this
incorrect box.

Regards, Morteza