fixed atoms / pressure

From: Arturas Ziemys (
Date: Mon Mar 10 2008 - 12:31:27 CDT


I need some insights and comments.

MY SYSTEM: quartz slab (~15 A wide; patched to mimic infinite layer) on
XY plane and TIP3P water on both sides of Z. useFexibleCell is ON.
useConstantArea is ON.

PROBLEMS: 1) I get higher water density (~0.037) than TIP3P "standart"
(~0.033-0.034) at NPT/1bar. 2) PRESSURE fluctuates around very low
values (~ -1000 bars).

However, my quartz is minimized and fixed after. I get higher water
density using system with with fixed and not fixed quartz slab.

QUESTIONS: How necessary to use useFexibleCell ON and useConstantArea ON
in my case ?


This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:47:37 CST