[gmx-users] Large Molecule Stability

[Evan Lowry]

Dear Gromacs Users,

I am working with a very large molecule that has 580 atoms and am trying to
conduct NVT simulations. Unfortunately, GROMACS is highly unstable with
this molecule and keeps crashing even with LINCS and a time step of 0.1 fs.
I have checked and rechecked the structure but keep getting the following
warning:

WARNING: nonbonded interaction between particles... is larger than the
table limit...

Is this due to the size of the molecule (+3nm long) or charge groups? I am
out of simulation options to change and was hoping someone may have some
suggestions for increasing the stability of the simulation.

I would welcome any suggestions.

Thanks,

Evan L.