boundary p p p

units                           real

atom_style                  full      

neighbor  0.3  bin
neigh_modify              delay  5

lattice                          fcc  20

region                         box  block  -5  5  -5  5  -5  5
create_box                  2  box

mass                           1 15.9994
mass                           2 1.008

region                         1 block -3 3 -3 3 -3 3 
molecule                    water water.txt
create_atoms              0  region 1 mol water 19875
#create_atoms                1 region 1
group                          1 region 1

pair_style                     lj/charmm/coul/charmm 8.075 8.500
pair_coeff                    1 1        0.1552903365 6.501695808
pair_coeff                    2 *2       0 0

fix                              1 all rigid/small molecule mol water
fix		  2 all nve     
velocity	                   all create 60 1009 dist gaussian

compute                    trigid all ke/rigid 1 
compute                    rrigid all erotate/rigid 1
compute                    ke all ke

thermo                     1
thermo_style             custom step atoms temp c_trigid c_rrigid c_ke

timestep                     0.1
dump		  1 all atom 1 mail.dump

run                             100