Gas or Vacuum phase

User discussions
1

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,
ganj

2

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.