[lammps-users] local density

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1

Dear Friends

I want to calculate local density of a type of molecules. I used group command with molecule style for grouping my molecules. furthermore I divided my region to small regions and I use group command with block style. But I don’t know about calculation of the mass of a group type in one of my blocks.would you please help me?

Regards

Saly

2

There are variable functions (see the variable command) that count
moleclues in a region and group, and calculate their mass.

Steve

3

Dear Steve

I think theses functions are global. for example mass(water) will give me overall mass of water in my simulation box, but I need local mass of water in two phase.

Would you please help me?

Thanks

Saly

4

Then define two grpops, one for the frozen water,
one for the liquid, and do mass(frozen) and mass(liquid).

Steve