This script will perform the initial phase of water sorption into the interlayer of clay structures. Water molecules will be inserted one at a time, followed by an equilibrium step before subsequent insertions.

The process requires a special forcefield, clayff, a copy of which is included in the attachment.

The work is based on the following publication:

Randall T. Cygan, Jian-Jie Liang, and Andrey G. Kalinichev (2005) "Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field" J. Phys. Chem. B 2004, 108, 1255-1266