January 04 2003


 Comparison of different fitting methods

 
 


Distance between surface atoms

The histograms of distance between surface atoms have been drawn. It's found that in liquid the nearest neighboring atom distance is about 3.8 Angstrom, the second nearest is 6.1 Angstrom, and the third is 8.2 Angstrom.


Comparison of different methods

The plane fitting can fix the plane either on center of mass or center particle. The parabolic fitting can choose normal vector via either center of mass or center particle, and the position of the fitting surface can be either fixed or non-fixed. Combine these three factors, there are 8 methods:
 
 
Method
Plane via
Parabola via
Parabolic surface fixed on point?
1
Center-of-mass
Center-particle
No
2
Center-of-mass
Center-particle
Yes
3
Center-of-mass
Center-of-mass
No
4
Center-of-mass
Center-of-mass
Yes
5
Center-particle
Center-of-mass
No
6
Center-particle
Center-of-mass
Yes
7
Center-particle
Center-particle
No
8
Center-particle
Center-particle
Yes



1. 603 atoms, cutoff = 3.8, T = 100K



2. 603 atoms, cutoff = 3.8, T = 1500K


 



3. 603 atoms, cutoff = 6.1, T = 100K



4. 603 atoms, cutoff = 6.1, T = 1500K



5. 1409 atoms, cutoff = 3.8, T = 100K



6. 1409 atoms, cutoff = 3.8, T = 1500K