[gmx-users] In continuous I got another warning, could anyone help me?

Najamuddin Memon najamuddinmemon63 at gmail.com
Tue Mar 5 19:17:44 CET 2019

Do nvt and npt equillibration for 1000 ps with nxtcout, etc values 500 in
nvt.mdp and npt.mdp file.
Secondly, this error can be removed by changing couple intramol=yes in
mdout.mdp file or md.mdp file.

On Tue, Mar 5, 2019, 10:31 PM banijamali_fs <banijamali_fs at ut.ac.ir> wrote:

> Hi there,
> Thanks for your response, but when I went to that link, it was said to
> put -nt 1 in command line, so when I put this I get another warning that
> is,
> Listed nonbonded interaction between particles 1 and 29
> at distance 2.404 which is larger than the table limit 2.200 nm.
> This is likely either a 1,4 interaction, or a listed interaction inside
> a smaller molecule you are decoupling during a free energy calculation.
> Since interactions at distances beyond the table cannot be computed,
> they are skipped until they are inside the table limit again. You will
> only see this message once, even if it occurs for several interactions.
> IMPORTANT: This should not happen in a stable simulation, so there is
> probably something wrong with your system. Only change the
> table-extension
> distance in the mdp file if you are really sure that is the reason.
> So what should I do with this?
> Do anyone knows what should I exactly do?
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