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I was supposed to model adsorption of methane and/or CO2 in MOF related materials. So vasp can make it in a molecular dynamics run? In the INCAR, there is any TAG for the choice of ensembles, for example, grand canonical ensemble ?

Thanks.

you can use MD to relax the structure to its ground state geometry, but for highly precise adsorption energies, please increase the accuracy of the run for one final step (of the converged structures).
please have a look at the manual (SMASS-tag) concerning the ensembles you can choose for the MD.