[gmx-users] Long range electrostatic potential
J.J.M.vanBemmelen at student.TUDelft.NL
Wed Oct 17 15:35:59 CEST 2007
As far as I know it can't be done for individual groups. My best guess
is that it has something to do with the 'M' in 'PME'. :-)
>Date: Wed, 17 Oct 2007 12:24:58 +0100
>From: "Georgios Patargias" <G.N.Patargias at leeds.ac.uk>
>Subject: [gmx-users] Long range electrostatic potential
>To: <gmx-users at gromacs.org>
> <468DD857FE1E044DAE50E1D62FB57E70155D8D at HERMES4.ds.leeds.ac.uk>
>Content-Type: text/plain; charset="iso-8859-1"
>Apologies if this is obvious. How can the LR electrostatic
>term of the PME potential be extracted?
>The list of terms contained in the .edr file doesn't seem to
>include this term for individual groups but rather for the whole syste,
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