Re: need pair interaction energies, not forces

From: Peter Freddolino (
Date: Thu Jul 20 2006 - 08:45:29 CDT

Hi Holly,
the reports on the standard looking ENERGY lines should be the
interaction energies if you have pair interactions on, not the energies
of the full system.

Holly Freedman wrote:
> Dear NAMD helpers,
> I have run the NAMD pair interaction command, and now I'm confused,
> because it is giving me forces intead of energies. The manual had seemed
> to indicate that we could get pair interaction energies this way. Does
> anyone know if this is possible? I am trying to use the pair interaction
> option to obtain solute-solvent interaction energies with full periodicity
> from a trajectory. If anyone knows, please let me know.
> Holly

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