[gmx-users] Vacuum simulations with Gromacs 2018

[Aishwary Shivgan]

Dear all,

I want to do vacuum simulations for calculating partition coefficients. I
found the appropriate options for gromacs 5 through one of the previous
threads.

cutoff-scheme  = group
ns_type            = grid
rlist                   = 0
nstlist                = 0
vdwtype            = cutoff
rvdw                  = 0
coulombtype     = cutoff
rcoulomb           = 0
pbc                    = no

I get a warning error and a warning while running these with gromacs 2018

 Fatal error:
Domain decomposition does not work with nstlist=0

NOTE 1 [file ti_31.mdp]:
  The group cutoff scheme is deprecated since GROMACS 5.0 and will be
  removed in a future release when all interaction forms are supported for
  the verlet scheme. The verlet scheme already scales better, and it is
  compatible with GPUs and other accelerators.

with verlet scheme nstlist = 0 is not supported.

What would be correct options to for running these vacuum simulations with
2018 and above versions?

Regards,
Aishwary