[gmx-users] Fwd: Bad performance in free energy calulations
mrshirts at gmail.com
Tue May 19 17:54:43 CEST 2015
> 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.
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