[gmx-users] Fwd: Bad performance in free energy calulations

[Michael Shirts]

>
>
> As Michael said it is better to leave most things untouched and just change
> VDW and LJ - at least this is what I have been reading so far.
>

Well, I didn't quite say this.  Changes in the bonded terms do not entirely
cancel.  Changes in masses do 100% cancel because of the seperability of
momenta and position, and the masses only contributed to the total energy
through the momenta.