73 lines
1.9 KiB
Plaintext
73 lines
1.9 KiB
Plaintext
# created by fftool
|
|
|
|
units real
|
|
boundary p p p
|
|
|
|
atom_style full
|
|
bond_style harmonic
|
|
angle_style harmonic
|
|
|
|
special_bonds lj/coul 0.0 0.0 0.5
|
|
|
|
# remove hybrid if not necessary
|
|
pair_style hybrid lj/cut/coul/long 12.0 12.0 lj/cut/soft 2 0.5 12.0
|
|
pair_modify tail no
|
|
kspace_style pppm 1.0e-5
|
|
|
|
read_data data.lmp
|
|
|
|
pair_coeff 1 1 lj/cut/soft 0.000000 1.000000 0.0 # Hwh Hwh
|
|
pair_coeff 1 2 lj/cut/soft 0.000000 1.000000 0.0 # Hwh Owh
|
|
pair_coeff 1 3 lj/cut/soft 0.000000 1.000000 0.0 # Hwh Hw
|
|
pair_coeff 1 4 lj/cut/soft 0.000000 1.000000 0.0 # Hwh Ow
|
|
pair_coeff 2 2 lj/cut/soft 0.155425 3.165500 0.0 # Owh Owh
|
|
pair_coeff 2 3 lj/cut/soft 0.000000 1.000000 0.0 # Owh Hw
|
|
pair_coeff 2 4 lj/cut/soft 0.155425 3.165500 0.0 # Owh Ow
|
|
pair_coeff 3 3 lj/cut/coul/long 0.000000 0.000000 # Hw Hw
|
|
pair_coeff 3 4 lj/cut/coul/long 0.000000 0.000000 # Hw Ow
|
|
pair_coeff 4 4 lj/cut/coul/long 0.155425 3.165500 # Ow Ow
|
|
|
|
# minimize 1.0e-4 1.0e-6 100 1000
|
|
# reset_timestep 0
|
|
|
|
fix SHAKE all shake 0.0001 20 0 b 1
|
|
|
|
neighbor 2.0 bin
|
|
# neigh_modify delay 0 every 1 check yes
|
|
|
|
timestep 1.0
|
|
|
|
variable TK equal 300.0
|
|
variable PBAR equal 1.0
|
|
|
|
velocity all create ${TK} 12345
|
|
|
|
fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
|
|
|
|
thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density
|
|
thermo 5000
|
|
|
|
set type 1*2 charge 0.0
|
|
|
|
run 100000
|
|
|
|
reset_timestep 0
|
|
|
|
variable lambda equal ramp(0.0,1.0)
|
|
|
|
fix ADAPT all adapt/fep 100000 &
|
|
pair lj/cut/soft lambda 1*2 3*4 v_lambda &
|
|
after yes
|
|
|
|
thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda
|
|
|
|
variable dlambda equal 0.05
|
|
|
|
compute FEP all fep ${TK} &
|
|
pair lj/cut/soft lambda 1*2 3*4 v_dlambda &
|
|
volume yes
|
|
|
|
fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01-lj.fep
|
|
|
|
run 2000000
|