Hello Dear All,
I am trying to calculate the free energy using the example provided in the PACKAGES/fep directory. My understanding is that the system must return to equilibrium after changing the coupling parameter. However, I noticed that in these examples, the system is not equilibrated after changing the coupling parameter.
Can someone help me understand this? Do I need to apply a loop to equilibrate the system after changing the coupling parameter, or is it handled within the code?
Any assistance would be appreciated.
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
read_data data.lmp
pair_style hybrid &
lj/cut/coul/long 10.0 10.0 &
lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
pair_modify tail no
kspace_style pppm/tip4p 1.0e-4
pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw
pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.0 # C4H Ow
pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw
pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow
pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw
variable TK equal 300.0
variable PBAR equal 1.0
fix SHAKE all shake 0.0001 20 0 b 2 a 2
neighbor 2.0 bin
timestep 1.0
velocity all create ${TK} 12345
thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
thermo 5000
fix TPSTAT all npt temp {TK} {TK} 100 iso {PBAR} {PBAR} 1000
set type 1*2 charge 0.0
run 100000
reset_timestep 0
variable lambda equal ramp(0.0,1.0)
variable q1 equal -0.24v_lambda
variable q2 equal 0.06v_lambda
fix ADAPT all adapt/fep 100000 &
pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda &
atom charge 1 v_q1 &
atom charge 2 v_q2 &
after yes
thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2
variable dlambda equal 0.05
variable dq1 equal -0.24v_dlambda
variable dq2 equal 0.06v_dlambda
compute FEP all fep ${TK} &
pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda &
atom charge 1 v_dq1 &
atom charge 2 v_dq2 &
volume yes
fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep
dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
dump_modify TRAJ element C H O H
run 200000