Hello!
I have the following problem:
I calculated a stable conformation of two ions of an ionic liquid, e.g. the
relative positions of both. I used genbox to replicate the pair structure in
the simulation box. After that, I started minimization, volume and pressure
equilibration. A few steps after the volume equilibration, I got this message:
Step 2160, time 4.32 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms 2702.127453, max 65115.246094 (between atoms 130 and 131)
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
121 123 91.9 0.1378 0.6015 0.1378
130 131 90.0 0.1526 9936.7393 0.1526
...
I use LINCS with h-angles.
The whole procedure works when I don't use the conformer pair, but two separate
ions inserting randomly in the box. I get no LINCS warning. What can be the
problem?
Regards and thanks,
Thomas
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