From: Arturas Ziemys (arturas.ziemys_at_uth.tmc.edu)
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 ?
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