Virial with PME

User discussions
1

Hi,

does anybody know where I can find more information about the virial calculation for long range Coulomb forces under periodic boundaries with PME? There is some nice documentation in the reference manual for the virial contribution of long-range Lennard-Jones interactions, but not much for Coulomb PME. I see that the PME virial is implemented in pme_solve.cpp but accompanied only with very low-level documentation. Are these the formulas given in the Essmann et al. smooth PME paper?

Thanks,
Carsten

2

I would assume the formulas are given in the Essmann et al. paper.

Note that he scalar virial is simply potential/volume.

I don’t see the virial for LJ-PME in the manual, only for dispersion correction.

3

Thank you Berk!