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Added an example of propagating CV to i-PI outside of the regtests
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ceriottm committed Apr 20, 2024
1 parent 26d7a3d commit 6e9015c
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Showing 2 changed files with 6 additions and 2 deletions.
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<ffplumed name="plumed">
<file mode="xyz">./h5o2+.xyz</file>
<plumeddat> plumed/plumed.dat </plumeddat>
<plumedextras> [doo, co1.lessthan, co2.lessthan, mtd.bias ] </plumedextras>
</ffplumed>
<total_steps>400</total_steps>
<output prefix="data">
<trajectory stride="40" filename="pos" cell_units="angstrom">positions{angstrom}</trajectory>
<trajectory stride="20" filename="xc" format="xyz">x_centroid{angstrom}</trajectory>
<trajectory stride="20" filename="doo" bead="0" extra_type="doo"> extras_bias </trajectory>
<properties stride="2"> [ step, time, conserved, temperature{kelvin}, kinetic_cv,
potential, kinetic_cv(H), kinetic_cv(O), ensemble_bias ] </properties>
</output>
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<ensemble>
<temperature units="kelvin"> 300.0 </temperature>
<bias>
<force forcefield="plumed" nbeads="1"></force>
<force forcefield="plumed" nbeads="1">
<force_extras> [ doo, mtd.bias ] </force_extras>
</force>
</bias>
</ensemble>
<motion mode="dynamics">
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2 changes: 1 addition & 1 deletion examples/temp/pes/pswater/contract-extras/input.xml
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<!-- The line below is the one that tells i-PI that the 'dipole' extras quantity will be
treated as a physical quantity like forces. It can then be interpolated, and if there are
several force components, it will be automatically summed with the respective weights -->
<force_extras> ['dipole'] </force_extras>
<force_extras> [dipole] </force_extras>
</force>
</forces>
<ensemble>
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