compute myRDF

Dear all,
Can I use the compute myRDF command to describe water molecules(central atom:O in TIP3P water) and wall surfaces(distribution atom:H in -CH3) in Poiseuille flow.

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No. RDF describes the 3D distribution of occurance among groups of particles, and what you want is a 2D distribution of Oxygen to wall. You may need to code by yourself.

2015年5月25日 下午3:20於 “朵朵” <[email protected]…127…>寫道:

Have a look at fix ave/spatial, perhaps that can do what you are looking for.