Dear all,
I modify the fix_wall_region to compute anisotropic interactions between
a wall and ellipsoidal particles. Doing this the tangential component of
the force exerced by the wall can be non zero.
I want to equlibrate the system via NPT simulations, I have to include
the wall-particles forces in the calculation of the virial.
My fix modify the forces and torques of the particles directly. But I
need to recalculate the virial after the fix.
My question is how to add the forces to the virial and how to recompute
the pressure from the virial.
I have seen that for gay berne particles, the forces are added to the
virial in the atom-atom forces evaluation step with the ev_tally_xyz()
function.
Afterwhat the virial_compute() function is call to evaluate the virial
and the tensor of pressure.
Is it possible to use the ev_tally_xyz_full() function of the pair class
at fix step to add the forces from the wall to the virial.
After that in the post_force part of the fix calling the
virial_compute(), once again to reevaluate the virial and pressure tensor ?
Thanks for your help
Rémi