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DL POLY: Difference between revisions
→Scripts and examples
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= Scripts and examples = | = Scripts and examples = | ||
<tabs> | |||
<tab name="CONTROL"> | |||
{{File | |||
|name=CONTROL | |||
|lang="txt" | |||
|contents= | |||
SODIUM CHLORIDE WITH (27000 IONS) | |||
restart scale | |||
temperature 500.0 | |||
equilibration steps 20 | |||
steps 20 | |||
timestep 0.001 | |||
cutoff 12.0 | |||
rvdw 12.0 | |||
ewald precision 1d-6 | |||
ensemble nvt berendsen 0.01 | |||
print every 2 | |||
stats every 2 | |||
collect | |||
job time 100 | |||
close time 10 | |||
finish | |||
}} | |||
<tab name="FIELD"> | |||
{{File | |||
|name=FIELD | |||
|lang="txt" | |||
|contents= | |||
SODIUM CHLORIDE WITH EWALD SUM (27000 IONS) | |||
units internal | |||
molecular types 1 | |||
SODIUM CHLORIDE | |||
nummols 27 | |||
atoms 1000 | |||
Na+ 22.9898 1.0 500 | |||
Cl- 35.453 -1.0 500 | |||
finish | |||
vdw 3 | |||
Na+ Na+ bhm 2544.35 3.1545 2.3400 1.0117e+4 4.8177e+3 | |||
Na+ Cl- bhm 2035.48 3.1545 2.7550 6.7448e+4 8.3708e+4 | |||
Cl- Cl- bhm 1526.61 3.1545 3.1700 6.9857e+5 1.4032e+6 | |||
close | |||
}} | |||
</tab> | |||
<tab name="Serial job"> | |||
{{File | |||
|name=run_serial_dlp.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | |||
}} | |||
</tab> | |||
<tab name="MPI job"> | |||
{{File | |||
|name=run_mpi_dlp.sh | |||
|lang="bash" | |||
|contents= | |||
#!/bin/bash | |||
}} | |||
</tab> | |||
</tabs> | |||
= Related software = | = Related software = | ||