Dear Lammps users,

Since I learn to use lammps, I have some common sense question. How can we calculate specific data by lammps data, is there any helpful code for calculating (For example, if I only want calculated the mid part) Or we need to output the data and then use the matlab to calculate it.?

Also, I am so confuse about the total energy, should the total energy be positive in lammps, or it could be negative?

If everyone could explain to me, it would help me a lot!

Kerwin

Dear Lammps users,

Since I learn to use lammps, I have some common sense question. How

can we calculate specific data by lammps data, is there any helpful code

for calculating (For example, if I only want calculated the mid part) Or we

need to output the data and then use the matlab to calculate it.?

these are not "common sense" questions, these are "confused" questions.

you are mixing a very specific query with very vague description: do you

mean by "calculate specific data"? what is a "mid part" (middle by what

measure?, part of what?)? output what "data"?

Also, I am so confuse about the total energy, should the total energy be

positive in lammps, or it could be negative?

as has been explained many times, the absolute value of the potential

energy is arbitrary (see "pair_modify shift") and has no meaning; only

energy differences matter.

If everyone could explain to me, it would help me a lot!

these seem to be very basic questions, most of which about rather

fundamental issues. this is a topic for a discussion with your

adviser/supervisor/tutor.

axel.