Dear LAMMPS users,
Can anyone please suggest that how to calculate configuration energy of dpd fluid in LAMMPS. Is configurational energy and potential energy is the same thing?
I am trying to calculate configurational energy by modifying dpd SSA example in LAMMPS June 2016 version (in UNBUNTU) for isthothermal conditions. Following is the input file
Input File for DPD fluid under isothermal conditions using the VV-SSA integration scheme
log log.dpd-lj7
boundary p p p
units lj
atom_style dpd # Can be either dpd or atomic
region 1 block 0 15 0 15 0 15 units box
create_box 1 1
create_atoms 1 random 10125 2222 NULL
comm_modify mode single vel yes
mass 1 1
pair_style dpd/fdt 1 2.5 234324
pair_coeff 1 1 62.5 3 2.5
neighbor 0.2 bin
neigh_modify every 1 delay 0 check no once no
timestep 0.01
thermo 100
thermo_style custom step temp press pe ke etotal
thermo_modify format float %15.10f
fix 1 all shardlow
fix 2 all nve
run 5000
I took the parameters from the following paper
Dissipative particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms.
Thanks