i want to perform molecular dynamics (MD) simulations on fe3o4.i looked thorough literature but did not find something useful.can anyone help me with its potential and partial charges?
Hi Shahriar,
MCPB program available in Amber may work for you.
http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm
perhaps, you can find more information about Fe3O4 in the website
www.nist.gov
Regards
Marian
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