Re: [ESPResSo-users] Force scaling wrong

[Florian Weik]

Hi,

Marcello is right, these forces are never used. For technical reasons it is not that easy to make them read-only because a lot of the test cases rely on the fact that forces can be read via the blockfile mechanism which is in turn just an interface to the tcl part command. So unless somebody is volunteering for the busywork to change dozens of test cases, that situation is staying the way it is. I'm pretty sure the documentation reflects the fact that these forces are not used.

Cheers,

Florian

On Sat, Feb 28, 2015 at 8:36 AM, Marcello Sega <address@hidden> wrote:

Hi,

please correct me if I'm wrong: I think that forces are always
overwritten by the integrator, so that setting them by hand does not
have any effect at all.

If this is right, then allowing to set forces could be just misleading
(as the program would behave in a way unexpected by the user).
Wouldn't it be better to make them read-only?

Regards,

Marcello

On Fri, Feb 27, 2015 at 3:56 PM, Henri Menke <address@hidden> wrote:
> Dear all,
>
> in the current master of ESPResSo the forces are scaled by the masses
> and the time step in the output, i.e. part 0 print f, but are not scaled
> by the mass in the input, i.e. part 0 f.  This leads to wrong forces
> when setting them by hand with a mass not equal to 1.
>
> This bug is fixed in the pull-request
>
>   https://github.com/espressomd/espresso/pull/213
>
> Kind regards,
> Henri
>

--
Institut für Computergestützte Biologische Chemie
University of Vienna
PGP public key on MIT server http://goo.gl/zlIZix

--

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