Fix LJcorrection behavior in alchemical simulations 08/4808/2
authorradakb <brian.radak@gmail.com>
Tue, 13 Nov 2018 15:08:59 +0000 (10:08 -0500)
committerradakb <brian.radak@gmail.com>
Tue, 13 Nov 2018 15:18:17 +0000 (10:18 -0500)
commit885bbcf980f68d78dd81b8f08f4b131faa5334a8
tree0c27df50c594c8f4d9e367955776a0386ad0d9aa
parent4095ae204564d3ddbb4dd30324cf5214534bee79
Fix LJcorrection behavior in alchemical simulations

The alchemical tail correction previously used the fixed value of
alchLambda2 rather than the IDWS-enabled getter function
SimParameters->getCurrentLambda2(). This produces incorrect comparison
energies when performing FEP w/IDWS.

A separate error also could have occured if combining nonbondedScaling
with TI (probably never been done before). The TI derivatives now use
the correct Molecule->getEnergyTailCorr() getter function which includes
the scale factor.

Change-Id: Ibed7793c4f6625f0fc8118d4271f413ca2755b1c
src/Controller.C