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amn41/quip_params.xml

Created August 16, 2015 15:42
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sample parameters for polarisable models
Raw
quip_params.xml
<Multipoles_Potentials>
<Multipoles_params n_types="0" n_monomer_types="2" cutoff="10.0" method="direct" label="default" damping="erf" polarisation="none" intermolecular_only="T">
<monomer type='1' species='h2o' n_sites='3' signature="8_1_1" monomer_cutoff="2.0" >
<per_site_data monomer="1" site='1' pos_type="atom" atomic_num="8" charge_method="FIXED" charge="-0.7" pol_alpha="0.0" damp_rad="1.0"/>
<per_site_data monomer="1" site='2' pos_type="atom" atomic_num="1" charge_method="FIXED" charge="0.35" pol_alpha="0.0" damp_rad="1.0"/>
<per_site_data monomer="1" site='3' pos_type="atom" atomic_num="1" charge_method="FIXED" charge="0.35" pol_alpha="0.0" damp_rad="1.0"/>
</monomer>
<monomer type='2' species='ch4' n_sites='5' signature="6_1_1_1_1" monomer_cutoff="2.0" >
<per_site_data monomer="2" site='1' pos_type="atom" atomic_num="6" charge_method="FIXED" charge="0.2" pol_alpha="0.0" damp_rad="1.0"/>
<per_site_data monomer="2" site='2' pos_type="atom" atomic_num="1" charge_method="FIXED" charge="-0.05" pol_alpha="0.0" damp_rad="1.0"/>
<per_site_data monomer="2" site='3' pos_type="atom" atomic_num="1" charge_method="FIXED" charge="-0.05" pol_alpha="0.0" damp_rad="1.0"/>
<per_site_data monomer="2" site='4' pos_type="atom" atomic_num="1" charge_method="FIXED" charge="-0.05" pol_alpha="0.0" damp_rad="1.0"/>
<per_site_data monomer="2" site='5' pos_type="atom" atomic_num="1" charge_method="FIXED" charge="-0.05" pol_alpha="0.0" damp_rad="1.0"/>
</monomer>
</Multipoles_params>
</Multipoles_Potentials>
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