Dear Ray and lammps ,
I am trying to calculate rotational energy of each atom for methane. But when I used the compute command, I have received error.
Kinetic energy is working well. According to manual, its same command for rotational energy of each atom. This is the script
group ID################
group Ni type 1
group C type 2
group H type 3
group bottom type 4
group CH4 type 2 3
compute#########################
compute kr CH4 erotate/sphere/atom
dump 1 CH4 custom 50 dump_ch.lammpstrj id type xs ys zs q vx vy vz c_kr
ERROR: Invalid compute style (modify.cpp:814)
I will be thankful if you comment.
Thank you so much for your attention
Best regards,
Leton Saha, PhD