|From:||Imanuel Kristanto <imanuelkristanto@...24...>|
|Date:||Thu, 23 Nov 2017 10:01:49 +0900|
If the atoms in the cluster have charges of the same sign and they are increased in your perturbation (by +0.1) I would expect the chemical potential to go up due to repulsion.Maybe I’m missing something.AgilioOn 22 Nov 2017, at 02:21, Imanuel Kristanto <imanuelkristanto@...24...> wrote:Thank you for your reply and thoughtful comments.Some clarification on the system details.The charge is not neutral during FEP calculation (the original charge is +1 after equilibrated by QEQ, the charge of each silver atom varies from 0.84-1.15). Additionally, for interaction between silver atoms are described by EAM potential.So the unperturbed charge is based on QEQ equilibration is around 0.84 to 1.15.On Wed, Nov 22, 2017 at 1:27 AM, Agilio Padua <agilio.padua@...24...> wrote:
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?