Hi,
I have questions about generate force field parameter for nanomaterials. I want to perform MD simulations for black phosphorus, which only contains phosphorus atom. Each atom forms bond with other three phosphorus atoms. The black phosphorus has a layer structure. But it does not have proper force field parameter. Can I generate the parameter using a small unit by antechamber or other tools in AMBER, and then extend the unit to a large scale material? Is there any other way to generate the force field parameters of the material?
Many Thanks!
Qiao Xue
xmgign.126.com
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Received on Sun Mar 03 2019 - 22:30:02 PST
