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Topics - jelco

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Input files and parameters / ReturnPseudoAtomNumber Error
« on: November 10, 2020, 05:39:15 PM »
I am trying to simulate CO adsorption in a MOF using GCMC with standard UFF parameters for most interactions and except for the interaction between the Fe in the framework and the C and O atoms of the CO. Those interactions were computed by DFT and fitted onto the generic non-bonded potential. I've thus written the following for my force_field.def to correct for the Fe-C and Fe-O potentials:
Code: [Select]
# rules to overwrite
# pair truncated/shifted tailcorrections

# number of defined interactions
# type     type2      interaction
Fe         C_co       Generic    218280.98587         0.84910   2289571.42538  -6696967.40795   6340708.70162  -2134070.88255
Fe         O_co       Generic   -827982.36797        21.17800   -252630.35951   -655887.36423    560034.04455   -135192.63612
# mixing rules to overwrite

However, when I try and run my simulation I am greeted with this error message:
Code: [Select]
ReturnPseudoAtomNumber: Error!!!! :218280.98587

I've tried looking through the code for this particular error but I cannot make out what it exactly entails. Do you have any idea what is causing this error and how I can fix it? Thank you in advance.

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