HI
i am looking at diffusion of hydrogen in different directions.
I am using compute 3 hydrogen MSD comand and I am thermo outputting c_3[1] c_3[2] c_3[3] .
Does C_3[1] represents motion of hydrogen in x direction?
HI
i am looking at diffusion of hydrogen in different directions.
I am using compute 3 hydrogen MSD comand and I am thermo
outputting c_3[1] c_3[2] c_3[3] .
Does C_3[1] represents motion of hydrogen in x direction?
this is a quote from the documentation:
A vector of four quantites is calculated by this compute. The first 3
elements of the vector are the squared dx,dy,dz displacements, summed and
averaged over atoms in the group. The 4th component is the total squared
displacement, i.e. (dx*dx + dy*dy + dz*dz), summed and averaged over atoms
in the group.
which part is not clear to you?
axel.