[gmx-users] simulation at constant temprature

[Jussi Lehtola]

On Fri, 24 Dec 2010 06:36:03 -0800
sreelakshmi ramesh <sree.lakshmi at research.iiit.ac.in> wrote:
> Dear Gmx users,
>                          I wanted to do a simulation with  NVE
> ensemble but i want the temprature to be always around 300k but in my
> simulation the temp is 380k.I am usng leap frog as integrator .can
> anyone help me out with this.how to do the velocity rescaling

NVE is constant energy, implying the sum of the potential and the
kinetic energy is constant. The temperature is only the kinetic part,
so it will fluctuate during an NVE run.

Constant temperature corresponds to NVT or NPT, in which the system
exchanges heat with a heat bath (NPT also has a pressure bath
which tries to keep the pressure constant).
-- 
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Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi
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Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
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