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[ESPResSo-users] Thermostat, Rigid bond & Rotation feature

From: Muhammad Anwar
Subject: [ESPResSo-users] Thermostat, Rigid bond & Rotation feature
Date: Wed, 1 Jun 2011 13:00:57 +0200
User-agent: Thunderbird (X11/20101027)

Dear Users & Developers,
I am using espresso-2.2.0b and working on simulation of polymer melt, first i simulated a system with Lennard Jones particle without any bonded potential at constant temperature (I put temp 1) using Langevin thermostat. I calculated the temperature which fluctuate around 1 (0.99 - 1.02) and total pressure is in three digits around 130. Then i added rigid bond my temperature fluctuate from 0.94 to 0.98 and total pressure increases to 6 digits around 490000. Then i added cos square bond angle potential, my temperature fluctuate from 0.64 to 0.69 and pressure again in 6 digits. Then i added dihedral potential as well and again temperature fluctuate from 0.64 to 0.69 and pressure in 6 digits. I kept epsilon, sigma and other parameters in Lennard Jones and number of particles same.

I want to ask what reason might be for smaller value of temperature when adding bonded potentials and why pressure increases to a big value when add rigid bonds, does it make sense? Secondly, when i activate ROTATION feature along with rigid bond, i get the message , currently i can not activate bond constraint and rotation feature together.
I am sorry for long email and thanks for your patience.

Best Regards,
Muhammad Anwar

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