# methotip4p

units          real
atom_style     full
boundary       p p p

pair_style     lj/cut/coul/long 15.0 12.0 
dielectric     1.0
special_bonds  amber                    #here is my problem:
bond_style     harmonic
angle_style    harmonic
dihedral_style hybrid charmm opls                #need to change it;
#dihedral_coeff 1 charm  0.0 2.0 0.0 0.0
#dihedral_coeff 2 charm  0.155560 3.0 0.0 0.0
#dihedral_coeff 3 charm  2.325000 2.0 180.0 0.0
#dihedral_coeff 4 charm  1.5 2.0 180.0 0.0
#dihedral_coeff 5 charm  5.375 2.0 180.0 0.0
#dihedral_coeff 6 opls
#dihedral_coeff 7 opls
#dihedral_coeff 8 opls
#dihedral_coeff 9 opls
improper_style cvff                              #need to change it;


kspace_style   pppm 1.0e-4

read_data      c5mim.data

pair_modify    mix arithmetic 

#group          water type 5  
#group          metho type 1 2 

timestep       1    

#replicate      3 3 3
minimize       1.0e-4 1.0e-6 1000 10000

#fix            1 all    shake 0.0001 20 0 b 4 a 4
fix            2 all    npt 298.00 298.00 100.0 xyz 1.0 1.0 1000

velocity       all create 298.00 1235587520 mom yes rot yes dist gaussian

thermo_style   custom step temp pe etotal press vol ebond
thermo         500

run            400000   
write_restart  c5mim_restart

reset_timestep 0

unfix          2
fix            3 all nvt 280.0 280.0 100.0




dump           1 all custom 500 dumptipp4p.lammpstrj id type xs ys zs
dump           2 all custom 500  methotip4p.veldump vx vy vz

dump           3 all custom 500  methotip4p.dump x y z


run            1000000
write_restart  c5mim.rst