Author Topic: ReturnPseudoAtomNumber Error  (Read 451 times)

jelco

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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
0
# pair truncated/shifted tailcorrections

# number of defined interactions
2
# 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
0
#


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.

Christopher

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Re: ReturnPseudoAtomNumber Error
« Reply #1 on: November 11, 2020, 08:44:20 AM »
Did you try to remove the line:
# pair truncated/shifted tailcorrections

and the empty line below? I would also remove the # at the end of the file.

Does it already fix it?

jelco

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Re: ReturnPseudoAtomNumber Error
« Reply #2 on: November 11, 2020, 09:32:19 AM »
The # pair truncated/shifted tailcorrections line was indeed the problem, the final # and empty line after did not affect the result, however.
Thank you for the help.

David Dubbeldam

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Re: ReturnPseudoAtomNumber Error
« Reply #3 on: November 28, 2020, 08:21:11 PM »
See e.g. 'forcefield/GarciaPerez2006' for an example of the 'force_field_mixing_rules.def', 'force_field.def', and 'pseudo_atoms.def' files.