[AMBER] no equilibrium

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From: Nancy <nancy4619.163.com>
Date: Tue, 19 May 2009 03:44:03 +0100

Dear all,

I am doing simulation about water conduction through carbon nanotubes .Periodic boundary and TIP3P water are used, but no matter how long I simulate ,there no equilibrium ,because most water molecules become very dispersive and go far away ,even out of sight .I don’t know what is wrong ,can anybody give me some advice ?Thanks in advance!

Nancy

text/plain attachment: SCC66_md1.in~

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text/plain attachment: SCC66_md2.in

text/plain attachment: SCC66_md2.out

text/plain attachment: ATT00002.txt

Received on Wed May 20 2009 - 17:25:09 PDT