From: Natnael Doilicho (nbd_at_uchicago.edu)
Date: Mon Sep 29 2014 - 18:03:18 CDT
I am simulating an Alkanethiol Self-Assembled Mononlayer.
The layer has at its base a hexagonally patterned plane of Sulfur atoms,
each 5 Angstroms from one another.
When I run the equilibration (under NPT conditions), the adjacent image
cells move closer to the original, disturbing the 5 Angstrom exclusion
distance between the sulfur atoms around the edges of the square system.
Is there a way to limit or cease this universal contraction?
University of Chicago
This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:22:53 CST