[gmx-users] Error at FEP lambda = 1; seg. fault. with "larger than the table limit" message

[Eric Smoll]

Hello GROMACS users,

I am running NVT alchemical free energy simulations (change in atom number,
bonding, etc.). These simulations appear to go well at all lambda values
below 1.0. At lambda=1.0, the system returns an error before or during the
first step:

WARNING: Listed nonbonded interaction between particles 541 and 554
at distance 183739120.000 which is larger than the table limit 5.500 nm.

However the same system (input structure + topology + mdp-settings) will
minimize without any issue at same lambda=1.0 setting. I am not sure what
is going wrong.

Best,
Eric