From: Peter Freddolino (petefred_at_umich.edu)
Date: Sun Oct 02 2022 - 14:23:34 CDT
That seems... unlikely. Can you please give the precise settings that you
used for namdenergy, ideally including the config files generated by
turning on the debug flag? Are you using PME? Is your system neutral?
Thanks,
Peter
On Tue, Sep 27, 2022 at 11:34 AM Monika Kumari <
Monika.Kumari_at_chemistry.iitd.ac.in> wrote:
> Dear all,
> I am working on a bilayer system in presence of NaCl salt. I calculated
> pair interaction energies of two (random) sodium ions for some timeframes.
> However, the plugin is giving negative interaction energies (~-2.5
> kcal/mol) for most of the frames which I believe is not possible under any
> conditions for two cations. I don't know where I can go wrong.
> Is there anyone who has encountered the same issue? I would be grateful
> for the helpful suggestions.
> Thanks.
>
> Best,
> Monika
>
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