[gmx-users] 1-4 interaction at distance larger than 1

[Makoto Yoneya]

Dear GROMOS users:

I'm having start-up MD of my system.
My system (with 256 identical molecules) looks reasonably energy minimized
(the minimized coordinates looks no problem).
However, in the successive start up dynamics run, I'd receive the following
warnings
and the job aborted even with low density without any close molecular pairs.

"Warning: 1-4 interaction at distance larger than 1"

and with -debug, I found many lines like,

1-4 (13056,13044) interaction not within cut-off! r=610401.
Ignored760.327227 -1139.533479 5745.167765
6203.901758 -22150.204428 114820.642023

What can be tried to find out the cause of these behaviors, and avoid it.
Please give me a hint for it.

Best regards.

Makoto Yoneya, Dr.
Yokoyama Nano-LC Project
Tsukuba, Japan