Gas or Vacuum phase

GROMACS version: 2018
GROMACS modification: Yes/No
Dear Justin Lemkul,
Is it true that for gas phase simulation cutoff mustn’t be applied? It means that rlist = rcoulomb = rvdw = 0 as well as nstlist = 0? And must it be done in NVT ensemble with doing PBC condition?

Best regards,

GROMACS no longer supports cutoffs set to zero, as it required the group nonbonded scheme. The only way to do these calculations in current versions is to set a very large box, use very large cutoffs (sufficient to encompass all nonbonded pairs) and apply an NVT ensemble.