I have a question about the PPPM and triclinic usage. From the documentation it says,
Note that style pppm only computes the grid size at the beginning of a simulation, so if the length or triclinic tilt of the simulation cell increases dramatically during the course of the simulation, the accuracy of the simulation may degrade.
In the code for
setup_triclinic() gets called whenever the volume gets changed. For doing something like a shear, would the grid not update over the course of a single nvt
run command? Similarly, the
setup() would only be called if the box size changes due to something like an npt integrator, correct?