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After installation and setup of my venv, when trying to calculate HVD as done in examples/Auxiliary/3_HeliumVoidFraction, the Average Widom Rosenbluth-weight I obtain is around 0.90, which is a 0.09 overestimation to what is usually found experimentally as well as in your outputted files. This result was obtained using the same simulation input and force field files.
This discrepancy goes across different MOF structures as well ( I have not tested this for Zeolites). The output file I obtain from such calculation is attached (here using IRMOF-1 from the CIFs files folder).
After installation and setup of my venv, when trying to calculate HVD as done in
examples/Auxiliary/3_HeliumVoidFraction, the Average Widom Rosenbluth-weight I obtain is around 0.90, which is a 0.09 overestimation to what is usually found experimentally as well as in your outputted files. This result was obtained using the same simulation input and force field files.This discrepancy goes across different MOF structures as well ( I have not tested this for Zeolites). The output file I obtain from such calculation is attached (here using IRMOF-1 from the CIFs files folder).
output_IRMOF-1_1.1.1_298.000000_0.txt
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