Heat of adsorption calculation problem

[SEB]

Hi everyone,

After upgrading to the newest version of RASPA 2 version 2.0.50 from 2.0.37 I am getting issue computing heat (enthalpy) of adsorption using GCMC. It is printing NaN instead of the computed value.

The system is composed of a rigid framework (zeolite) + mobile cations + adsorbate.

The GCMC is carried out as a restart simulation (necessary to place cations in specific positions).

Has anyone ran into the same issue? Any suggestions would be appreciated.

Thanks.

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