[gmx-users] How to control the temperature when using an electric field?

lammps lammps lammp2forum at gmail.com
Fri Apr 22 09:09:53 CEST 2011


I want to use the option of E_x = 1   0.01  0 to add an electric field to
the simulated system in NVT ensemble.

Because there should exist an no zero velocity of center-of-mass in the x
direction. It seems that it is wrong to directly use the nose-hoover to
control the temperature.

it is also not reasonable to use nstcomm   = 1, because the velocity of
center-of mass in the x-axis should be kept when runing.

So, How to control the temperature? When calcating the temperature in the
process of simulations, how to exclude the velocity of center-of-mass of x
direction for controling the right T?

Thanks in advance.

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