8xGRAMICIDIN A WITH WATER SOLVATING (99120 ATOMS)
# Test case supplied by Lewis Whitehead, University of Southampton

#no strict
#io read mpiio 7 5 9 Y
temperature              300
press                    0.001

ensemble npt hoover 0.5 1.0

variable timestep        0.001 ps

steps                    20
equilibration            10
collect
#io statis statis.yml
#yml_statis 
#yml_rdf
scale                      3
cap                     1000

cut                      8.0 angstroms
rvdw                     8.0 angstroms
ewald precision          1.e-6
rdf 5
print rdf
msdtmp 10 5
print every 5  steps
stats every 5 steps
shake                  0.000001

job time               7200 seconds
close time             100 seconds

finish
