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The resultant electrostatic potential is: -821667.88 kcal / mol |
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To obtain values for the electrostatic potential in OOPSE, we add the |
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To obtain values for the electrostatic potential in OpenMD, we add the |
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ELECTROSTATIC_POTENTIAL keyword to the end of the statFileFormat: |
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statFileFormat = "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY|ELECTROSTATIC_POTENTIAL"; |
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Note: Converging the Madelung energy often requires quite the use of |
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very large cutoff distances (on the order of 28 Angstroms). This can |
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result in extremely large neighbor lists, well beyond the size |
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normally encountered by OOPSE. If you are interested in Madelung |
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energy calculations, you may need to recompile OOPSE after making |
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normally encountered by OpenMD. If you are interested in Madelung |
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energy calculations, you may need to recompile OpenMD after making |
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changes to the following parameters in |
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src/UseTheForce/DarkSide/neighborLists.F90 : |
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integer, parameter :: maxAllocations = 25 |
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This recompilation should not be required in future versions of OOPSE. |
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This recompilation should not be required in future versions of OpenMD. |
