From: Tamal Banerjee (tamal_at_iitk.ac.in)
Date: Thu Apr 27 2006 - 22:40:28 CDT
I am using a NPT ensemble in PBC condition for my production run.After
analysis what i observe is that the pressure deviates from -400 to +400
bar,even though i have given 1 bar in the config file using Langevin
dynamics.
Also the cell volume change by 2/3rd (smaller in volume) after production.
Prior to this i did equilibriation in NVT ensemble for a fairly long time.
Please advise.
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Tamal Banerjee
Research Scholar
Department of Chemical Engineering
Indian Institute of Technology Kanpur
India 208016
Phone:+91-512-2597533(Lab)
+91-512-2595433(Residence)
Homepage:http://home.iitk.ac.in/~tamal
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