[gmx-users] Re : Tabulated potential error

Mark Abraham mark.j.abraham at gmail.com
Fri Nov 13 12:18:16 CET 2015


I would guess your (representation of) your interactions is to blame, e.g.

Tabulated representations of interactions work fine with PBC, and your
simplifying check with 1 polymer chain suggests the polymer-polymer
interactions are not right. You might also try two isolated polymers in a
large box.


On Fri, Nov 13, 2015 at 11:41 AM Pallavi Banerjee <
pallavisept at students.iiserpune.ac.in> wrote:

> Hi Mark,
> The maximum bond distance provided in the table_b1.xvg file is 2.5 nm. I
> would guess pbc is the culprit here?
> 2.5 nm is already much greater than the maximum of the atomistic bond
> distribution. I don't know what's going wrong.
> When I carry out the very same process with a system of 1 polymer chain in
> water, this error doesn't occur , but when my system has 15 polymer chains
> in water, the error immediately pops up.
> Any suggestions?
> Many Thanks!
> -Pallavi Banerjee
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