[gmx-developers] Re: Pull code and virial

[Justin MacCallum]

> I guess the best way to fix this would be to calculate the pull virial
> (also for constraint pulling)
> in the pull code, store it in the forcerec and add it in calc_virial,
> just as is done
> for the grid part of the electrostatics virial.

That sounds very reasonable to me. I'll leave it to you though as I am 
not at all familiar with code that does the virial calculations in 
GROMACS.

Justin