|From:||Imanuel Kristanto <imanuelkristanto@...24...>|
|Date:||Wed, 22 Nov 2017 10:21:02 +0900|
I was trying to understand your problem but have some questions about your setup:
Is your system kept charge neutral during the FEP calculation? There can be large long range effects if not.
I don’t understand what is the unperturbed state: charges +1 or QEQ charges? If the latter, what are the typical values?