Dear AMBER Users and Experts,
I wanted to have your general guidance regarding setting up explicit
solvent simulations with ions under Periodic Boundary Conditions (PBC). Of
course, I can add neutralizing ions to make the net system charge zero,
which will have (say) K+ and Cl- ions added to the system at a certain
concentration.
On top of this, if I want to add ions at a certain concentration (say, Cl-)
to the system, is there any issue that I need to be aware of since PBC is
already implemented?
I would appreciate any help/guidance regarding this.
Best regards,
PN
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Received on Wed Aug 23 2023 - 13:00:02 PDT
