|Subject:||Re: [ESPResSo-users] Fwd: Error regarding rotational diffusion|
|Date:||Tue, 14 Nov 2017 17:32:40 +0530|
what Henri suggested is only true for the development version, not fir the tcl version which you are using.
FlorianOn 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.Regards,NairhitaOn 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,JoostOn Mon, 13 Nov 2017 at 21:14, Rudolf Weeber <address@hidden> wrote:Hi,
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.
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