Re: [ESPResSo-users] Fwd: COMFIXED does not work

[Farnoosh Farahpoor]

Dear Axel

I tried to run the  test suite script of COMFIXED.

It works as it is in the package source but when I add charge to the particle and use p3m method then it doesn't.

Is it possible in principal to use COMFIXED with charged system?

With est regards

Farnoush

On Fri, Aug 10, 2012 at 9:33 PM, Axel Arnold <address@hidden> wrote:

Pushing the same message twice won't help, probably no one using comfixed is
around at present.

In any case, the test suite script still seems to work, and it does the same
as you. So you might want to send your script in order to check what is the
mistake.

Axel

On Friday 10 August 2012 21:07:25 Farnoosh Farahpoor wrote:
> ---------- Forwarded message ----------
> From: Farnoosh Farahpoor <address@hidden>
> Date: Thu, Aug 9, 2012 at 1:10 AM
> Subject: COMFIXED does not work
> To: address@hidden
>
>
> Dear Espresso developers
> I am trying to use the "comfixed" interaction.
> COMFIXED feature is compiled in to the espresso package.
>
> code_info
> ESPResSo-3.1.0-64-gaf5c2bb-dirty-git
> { Compilation status { FFTW } { CUDA } { CONSTRAINTS } { LB_GPU } {
> COMFIXED } { PARTIAL_PERIODIC } { LENNARD_JONES } { EXTERNAL_FORCES } {
> ELECTROSTATICS } { LB_BOUNDARIES_GPU } }
>
> I use command "inter 0 0 comfixed 1". Type 0 are the monomers of my
> polymer. It has counterions of type 1.
> But during the simulation my polymer moves around and the COM is not fixed.
> Should I do anything else to use this command properly?
>
> With best regards
> Thank you in advance
> Farnoush

--
JP Dr. Axel Arnold
ICP, Universität Stuttgart
Pfaffenwaldring 27
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609