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

From: Nairhita Samanta
Subject: Re: [ESPResSo-users] Fwd: Error regarding rotational diffusion
Date: Tue, 14 Nov 2017 17:32:40 +0530

Hello Florian,

Thank you for your reply. In that case, even after switching on ROTATION, ROTATION PER PARTICLE, ROTATIONAL INERTIA, Espresso is not recognizing "gamma_rot". Therefore I am not being able to set gamma_rot individually for different particle. Is it something which cannot be set?


On Tue, Nov 14, 2017 at 5:28 PM, Florian Weik <address@hidden> wrote:

Dear Nairhita,
what Henri suggested is only true for the development version, not fir the tcl version which you are using.


On Tue, Nov 14, 2017, 5:19 AM Nairhita Samanta <address@hidden> wrote:
Hi all!

Thank you for your reply. I wanted to let you know I have enabled all of the following "LANGEVIN_PER_PARTICLE, ROTATION, ROTATION_PER_PARTICLE". Are you suggesting to switch off "ROTATION_PER_PARTICLE" as Henri Manke suggested that it is enabled by default "ROTATION". However even in that case, Espresso cannot recognize "gamma_rot", which is required to set individual rotational diffusivity.


On Tue, Nov 14, 2017 at 2:48 AM, Joost de Graaf <address@hidden> wrote:
Dear All,

I agree with Rudolf. However, if you are using active particles, as I suspect you are, based on your last arxiv submission, you cannot use the pressure calculation at all — see the extensive literature on “swim pressure”. 

Best Wishes,


On Mon, 13 Nov 2017 at 21:14, Rudolf Weeber <address@hidden> wrote:
On Mon, Nov 13, 2017 at 11:54:23PM +0530, Nairhita Samanta wrote:
> "*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?
To my understanding, this error message should be removed, since the ideal gas pressure is not influenced by the particles' angular velocities.

Regards, Rudolf

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