abhishek sharma wrote:
sir,
i am simulating the CdS and Zns nanoparticles using the buckingham
potentials and from the given refrences i got core shell model data
Cut-off Å
Buckingham potential A eV rho c6
Zn core - S shell 672.288 0.39089 0.0 12.00
Cd core - S shell 1240.9518 0.371852 0.0 12.00
S shell - S shell 1200.0 0.14900 0.0 12.00
Three-body potential
S shell - Zn core - S shell 9.42834 109.47
0.3 6.0
107
S shell - Cd core - S shell 3.59468 109.47 0.3 6.0
and similarly the other charges and other type of interactions
could anybody please help me out how to include these type of
interactions in the topology .top file.
chapter 5 of the manual.
thanking you
abhishek
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David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
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