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Re: [lammps-users] dpd-SSA example
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Re: [lammps-users] dpd-SSA example


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 5 Sep 2017 15:24:18 -0400



On Tue, Sep 5, 2017 at 8:18 AM, Nitish Singh <nitish.singh11112222@...24...> wrote:
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

​you'll be best off contacting the USER-DPD package developers directly (see the docs and the README file in the src/USER-DPD folder. since this package has seen many updates and improvements since 2016, i also strongly recommend to update to the latest LAMMPS version (latest stable release is currently 11Aug2017​, very latest patch is 1Sep2017).

​axel.​

 

# 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

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.