Re: [ESPResSo-users] Question about LANGEVIN_PER_PARTICLE implementation

[Ulf Schiller]

Hi,

I am intrigued by this LANGEVIN_PER_PARTICLE feature. From the code in
the master it looks like it is meant to give each particle an individual
temperature, but that is never coupled to the rest of the system. So one
needs to make sure in the simulation script that things are
thermodynamically consistent. It might be worthwhile to put a remark in
the users guide because otherwise this feature is prone to be used for
all kinds of bollocks...

Cheers,
Ulf

On 08/12/14 18:31, Florian Weik wrote:
> Hi,
> this wasn't implemented so far. I added that just now with commit
> 960f5e3bcc5c1a7177c02607d674dd862fdaa981.
> I'm not terrible sure about the blockfile stuff, I'd appreciate some
> feedback on that.
> 
> Cheers, 
> Florian
> 
> On Mon, Dec 8, 2014 at 6:23 PM, Hender Lopez <address@hidden
> <mailto:address@hidden>> wrote:
> 
>     Dear all,
> 
>     Is there a way I can check the value of gamma and T for each particle
>     when  LANGEVIN_PER_PARTICLE is activated? I complied espresso with
>     LANGEVIN_PER_PARTICLE  activated and defining the gamma property seems
>     to work. But if  I tried  to check the values of gamma and temp by
>     using [part] neither the gamma nor the T property appears. I tried
>     [part id print gamma] for a particular particle id and I get the
>     message: unknown particle data "gamma" requested (same if I try to
>     print the temp). I also tried saving gamma in a blockfile and I get a
>     error message.
> 
>     Thanks in advance for the help.
> 
>     Best,
> 
>     Hender
> 
> 
> 
> 
> -- 
> Florian Weik, Dipl.-Phys.,
> Institut für Computerphysik, Allmandring 3, D-70569 Stuttgart
> Phone: +49-711-685-67703
> Public Key 0x0562F11D Fingerprint 3294 6360 EC93 37A3 BD40  F597 0BAD
> 3AF8 0562 F11D
> 


-- 
Dr Ulf D Schiller
Centre for Computational Science
University College London
20 Gordon Street
London WC1H 0AJ
United Kingdom

Phone: +44 (0)20 7679 5300