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Re: [ESPResSo-users] Fwd: Error regarding rotational diffusion

From: Henri
Subject: Re: [ESPResSo-users] Fwd: Error regarding rotational diffusion
Date: Tue, 14 Nov 2017 09:20:53 +1300

To set gamma per particle you need to enable LANGEVIN_PER_PARTICLE.
To set gamma_rot per particle you need to enable ROTATION.

The feature ROTATION_PER_PARTICLE has been dropped an is now enabled by default 

Pressure calculation and ROTATION_PER_PARTICLE being incompatible means that 
the pressure
calculation does not honour the additional rotational degrees of freedom and 
the result might be
wrong.  It “works” (i.e. compiles and runs) nevertheless.

Please also keep in mind that TCL support is being dropped in the next release. 
 It is advised that
you already switch to the development version located on GitHub and use the 
Python interface.

On Mon, 2017-11-13 at 23:54 +0530, Nairhita Samanta wrote:
> Hi all!
> I am getting an error saying 
> "Switching rotation per particle (#define ROTATION_PER_PARTICLE) and pressure 
> calculation are
> incompatible."
> if I include gamma_rot in thermostat Langevin although the code is running. 
> can anyone tell me
> what does it mean?
> I also wanted to know if i want to set gamma and gamma_rot separately for 
> invidual particle in a
> system, for the following command 
> "part 1 pos 1.0 1.0 1.0 type 3  temp 1.0 gamma <GAMMA> gamma_rot <GAMMA_R>"
> Espresso is giving error saying "unknown particle parameter "gamma_rot"". Can 
> anyone clarify this
> to me. And if I want to set gamma and gamma rot separately for individual 
> particles, do i still
> need to give the command of  "thermostat langevin  <temp> <gamma> <gamma_rot> 
> on on"? In that case
> can I also not integrate the rotation of few particles in the system?
> Regards,
> Nairhita Samanta

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