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[lammps-users] How stress is computed when forces are velocity dependent?
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[lammps-users] How stress is computed when forces are velocity dependent?


From: Arham Amouei <arham.amouei@...24...>
Date: Wed, 11 Apr 2018 23:33:07 +0430

Dear LAMMPS developers,

According to the User Document, "Details of how LAMMPS computes the virial for individual atoms for either pairwise or manybody potentials, and including the effects of periodic boundary conditions is discussed in [Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009)]." I have read the mentioned paper carefully, where the virial is derived from the potential function, which depends only on the instantaneous atom positions.

However, in some problems forces are dependent on velocities as well. I'm really curious to know how LAMMPS computes stress in such cases, and how the algorithm could be justified physically.

Best regards,
Arham Amouei