[lammps-users] about NVE

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1

hi all users,

in my simulation, I am using NVE ensemble. Total
energy should be constant but, in my simulation, it is
not constant. What can create this problem? or should
I make change in neighbor and neighbor_modify command?

Thanks.

Dilek Cakiroglu
Mechanical and Aerospace Engineering
Oklahoma State University

2

Many things could cause this. A common one is using
a potential with a cutoff and not shifting it to 0 at the cutoff.

See pair_modify shift

Steve