GROMACS version: 2021
GROMACS modification: No
Hi,
I am trying to run some free energy simulations using GROMACS-2021 but I always get the fatal error below. It seems that this is a bug. Do you know which latter version is stable for free energy calculations?
Fatal error:
There are 7 perturbed non-bonded pair interactions beyond the pair-list cutoff
of 1.26 nm, which is not supported. This can happen because the system is
unstable or because intra-molecular interactions at long distances are
excluded. If the latter is the case, you can try to increase nstlist or rlist
to avoid this.The error is likely triggered by the use of couple-intramol=no
and the maximal distance in the decoupled molecule exceeding rlist.
Best,