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Re: [ESPResSo-users] Non-zero temperature NVE MD simulation for a non-ch


From: Ulf Schiller
Subject: Re: [ESPResSo-users] Non-zero temperature NVE MD simulation for a non-charged system
Date: Sat, 21 Sep 2013 09:01:07 +0200
User-agent: Mozilla/5.0 (X11; Linux i686; rv:17.0) Gecko/20130805 Thunderbird/17.0.8

On 09/21/2013 04:44 AM, Udit Dewan wrote:
Dear all

Is it possible to simulate an NVE non-charged system in ESPResSo with
non-zero temperature. If so, how can one do so and what are the commands
that allow us to do so?

You can do so by setting up an NVE system, i.e., switch off all thermostats, and measure the kinetic energy to determine the temperature.

Best,
Ulf

--
Dr. Ulf D. Schiller                        Building 04.16, Room 3006
Institute of Complex Systems (ICS-2)       Phone:   +49 2461 61-6144
Forschungszentrum J├╝lich, Germany          Fax:     +49 2461 61-3180

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