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Re: [ESPResSo-users] Force scaling wrong
From: |
Marcello Sega |
Subject: |
Re: [ESPResSo-users] Force scaling wrong |
Date: |
Sat, 28 Feb 2015 08:36:15 +0100 |
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
>
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Institut für Computergestützte Biologische Chemie
University of Vienna
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