|From:||Agilio Padua <agilio.padua@...24...>|
|Date:||Tue, 27 Jun 2017 14:15:49 +0200|
The charges are initially set to zero so that the solute does not interact with the solvent, both through the real-space and the k-space parts of the Coulomb potential. (For the real-space part using the lambda would suffice)
What you modify during the free energy calculation are the I-J interaction parameters (cross or unlike interactions).
lambda is the value of the activation parameter (0: initial system, 1: final)
dlambda is the step in lambda between each stage of activation.
You should study the fundamentals of free energy calculations.