kim-api
2.3.0+v2.3.0.GNU.GNU.
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
master
examples
simulator-models
Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu
Alchemy_PbAu.in
Go to the documentation of this file.
1
if
"${alchemy_mapping} == Pb"
then &
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"pair_coeff ${alchemy_curr_type} ${alchemy_curr_type} 0.8589880 2.6014200 10.4057000"
&
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elif
"${alchemy_mapping} == Au"
&
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"pair_coeff ${alchemy_curr_type} ${alchemy_curr_type} 2.3058000 2.4232400 9.6929800"
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next alchemy_curr_type
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next alchemy_mapping
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jump SELF
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