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MoSu-CHARMM Force Field

Here we introduce data used for development of MoSu-CHARMM and notices for usage of MoSu-CHARMM
Data used for fitting MoSu-CHARMM force field

This depository (Github) contains all crystal structure files (CIF) of several optimized adsorption configurations used to calculate fitting and validation datasets of energy which were employed to fit and validate the MoSu-CHARMM. All adsorption energies in these two data sets can be found in the spreadsheet (Excel file).

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