#-------------------------------------------------------------------------------
# Stage 2.4: NPT integration for 200 ps with a timestep of 1 fs
#             Temperature 298.15 K
#             Pressure 1 atm
#-------------------------------------------------------------------------------

# Fix shake is needed for water in pcff+
fix			shaken all shake .0001 20 50000 a 2 b 2
       0 = # of size 2 clusters
       0 = # of size 3 clusters
       0 = # of size 4 clusters
    8303 = # of frozen angles
  find clusters CPU = 0.001 seconds

reset_timestep		0
thermo_style		custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke
thermo			${Nthermo}
thermo			0
fix			1 movable npt temp 298.15 298.15 100 iso 1 1 100 drag 0 mtk yes nreset 4000
ERROR: Cannot use fix nvt/npt/nph on a non-periodic dimension (../fix_nh.cpp:394)
Last command: fix			1 movable npt temp 298.15 298.15 100 iso 1 1 100 drag 0 mtk yes nreset 4000