[gmx-users] Fwd: error in minimization
Kingsley Theras Primus Dass .
105726107 at gms.tcu.edu.tw
Thu Feb 23 11:12:31 CET 2017
---------- Forwarded message ----------
From: Kingsley Theras Primus Dass . <105726107 at gms.tcu.edu.tw>
Date: 2017-02-23 18:06 GMT+08:00
Subject: error in minimization
To: gromacs.org_gmx-users at maillist.sys.kth.se, gmx-users at gromacs.org
I am encountering an error in minimization step. Help me out to avoid this
kind of error.
The error message says,
WARNING: Listed nonbonded interaction between particles 2999 and 3006
At distance 2.442 which is larger than the table limit 2.400 nm.
This is capable capable any
A doubt molecule you are decoupling during a free energy calculation
Since my inward beyond the table can not be computed,
They are skipped until they are inside the table pricing again. You will
Only see this message once, even if it too many rows.
IMPORTANT: This should not happen in a stable simulation, so there is
Something something wrong with your system. Only change the table-extension
Distance in the mdp file if you are really sure that is the reason.
Step 19: Water places starting at atom 63060 can not be settled.
Check for bad contacts and / or reduce the timestep if appropriate.
Wrote pdb files with previous and current coordinates.
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