[gmx-users] 1-4 table size of 0 nm

[Berk Hess]

>From: "Adrien Leygue" <adrien.leygue at gmail.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
>Subject: [gmx-users] 1-4 table size of 0 nm
>Date: Fri, 19 Oct 2007 14:47:27 +0300
>
>Dear Gromacs users,
>
>I am using Gromacs with a fully tabulated potentials.
>
>I have created the table_X_Y.xvg  and tablep_X_Y.xvg files (which are
>identical in my case) but when I run gromacs to perform an initial
>energy minimization I get the following error message:
>
>Warning: 1-4 interaction between 6 and 1 at distance 0.589 which is
>larger than the 1-4 table size 0.000 nm
>These are ignored for the rest of the simulation
>
>This interaction between atoms 6 and 1 is a standard 1-4 interaction
>and is the first one in the  pairs section. To get rid of the problem,
>I have to remove the whole pairs section.
>
>The 0 nm part is really strange to me, as if Gromacs is not generating
>the tables for the 1-4 or doesn't recognizes the provided files.

The size of the 1-4 tables is set by the table-extension parameter
What is the table-extension parameter in your log file
(or with gmxdump -s)?

It should be 1 nm by default, unless you set in differently,
or your changes in readir.c messed with the memory.

Berk.

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