yes. you can do one atom. I did not put the external field but look at
see the files below
you need to run
DLPOLY.Z na.control
cat na.control
DL_POLY:
temperature 4.2
pressure 0.001
ensemble nvt hoover 0.5 0.1
timestep 0.03 ps
steps 1000
equilibration 100
collect
cutoff 5.00 angstrom
rpad 0.0
ewald precision 1e-5
#no elec
#traj 100 100 2
io field na.field
io config na.config
no vom
print every 10 steps
stats every 10 steps
stack 100 deep
job time 2000 seconds
close time 10 seconds
finish
============
cat na.field
DL_POLY Na
units kj
molecules 1
Na
nummols 1
atoms 1
Na 22.9898 1.0 1 0
finish
vdw 0
close
=====================
cat na.config
Na
0 3 1
10.5180000000 0.0000000000 0.0000000000
0.0000000000 10.5180000000 0.0000000000
0.0000000000 0.0000000000 10.5180000000
Na 1
0.0000000 0.000000 0.0
=======================================
Without Questions there are no Answers!
______________________________________________________________________
Dr. Alin Marin ELENA
http://alin.elena.space/
______________________________________________________________________
On Tue, 13 Aug 2019 at 21:18, Meilani Wibowo <[log in to unmask]> wrote:
>
> Dear all,
>
> is it possible to run a MD simulation of a single atom or charged particle using DL_POLY? If it is possible, how should I describe it in the FIELD file? The one below does not work...
>
> Na+ motion
> units internal
> molecular types 1
> Na+
> nummols 1
> atoms 1
> Na+ 22.9898 1.0 1
> finish
> close
>
> My idea is to test the effects of magnetic field on the motion of charged particle.
>
> Thanks,
> Meilani.
>
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