However whenever I try to minimize the geometry with forcite module, either it fails or disorder the adsorbent structure after the optimization. What is the problem? Is there an issue with the force field? I try all of the force fields which MS supports. And even if that is the case, how can I define a force field in MS?
Hello,
First of all you need to check that your force field is adequate for your MOF system. This checking will require you to do a search in the literature. Once you identify an adequate force field, you need to compare the structural parameter you obtain using Materials Studio with those reported by experimentalists. In case these data do not exist and the size of your system is around a few tens of atoms, I recommend you using any of the DFT modules that Materials Studio has available.
Hi,
From my experience I'd be careful using a force field for the optimization unless it has been shown to give accurate results in literature. I'd have to agree with Fernan Saiz as your best bet will most likely be to run a DFT relaxation of your system but that can be very calculation intensive and costly depending on your MOF and available computation power.
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