[gmx-users] Potential shift

[Mark Abraham]

Hi,

It's often nice as a user to know that the program has agreed with your
intentions :-) You're using a tabulated interaction, so AFAICR mdrun just
does what you say. In some cases, mdrun will generate tables to implement
the user's short-ranged options, and it's important that mdrun says what
it's doing, and helpful if it always does so in similar ways.

Mark

On Mon, Apr 25, 2016 at 3:26 PM Alexander Alexander <
alexanderwien2k at gmail.com> wrote:

> Dear GMX users,
>
> Does anybody know why the "Potential shift: LJ r^-12: 0.000e+00 r^-6:
> 0.000e+00" is written in my case.log file in spite of using LJ(6-9) in my
> calculations?
>
>
> Table routines are used for coulomb: TRUE
> Table routines are used for vdw:     TRUE
> Cut-off's:   NS: 1   Coulomb: 1.26   LJ: 1.26
> System total charge: 0.000
> Read user tables from table.xvg with 1201 data points.
> Tabscale = 500 points/nm
> Potential shift: LJ r^-12: 0.000e+00 r^-6: 0.000e+00
>
>
> Best regards,
> Alex
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