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23 lines (23 loc) · 800 Bytes
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Copy pathinput.xml
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23 lines (23 loc) · 800 Bytes
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<simulation>
<ffsocket name='elphy' mode='inet' pbc='false'>
<address>localhost</address>
<port>31415</port> <!-- ignored for mode='unix' or mode='shm' -->
</ffsocket>
<system>
<initialize nbeads='1'>
<file mode='xyz'>input.xyz</file>
</initialize>
<forces>
<force forcefield='elphy'></force>
</forces>
<motion mode='minimize'>
<optimizer mode='bfgs'></optimizer>
<fixcom>True</fixcom>
</motion>
</system>
<output prefix='ipi'>
<properties stride='1' filename='out'>[step, potential]</properties>
<trajectory stride='1' filename='pos'>positions</trajectory>
<trajectory stride='1' filename='for'>forces</trajectory>
</output>
</simulation>