AIMD/MM

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10:35:55 AM PDT - Sun, Jul 17th 2011
Hi All,

I am trying to use the AIMD/MM method in the NWPW module. Acoording to the documentation, quadratic bond-stretching and bond-bending parameters for the MM region can be specified using directive "bond_spring" and "angle_spring" respectively. I am wondering whether it is also possible to specify Morse bond-stretching and dihedral parameters?

Furthermore, is it possible to add link atoms in AIMD/MM simulations?

Peizhi


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