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?

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.