Hi! Thank you for reply.
You have lost me there, tbh.
I think I didn't make it clear, I have either organic -vely changed molecule
or Cl-. Those counterbalance the +vely charged material. Therefore, I either
have organics or clorine. So, if I do TI and completely decouple vow and
charges:
couple
Hi Valentina -
Honestly, I did not get the considerations with charges. TI probably
scales interaction energies between selected groups, not charges.
Science-wise, I would first decouple organic particle, then decouple
chloride anions, and place a right sign between these two free
energies. If y
Hello,
I need an advise on how it is better to approach the ThermoD integration of
such system:
+vely charged inorganic layer, filled with water and counterbalanced by -ve
organics
Do I integrate out organics both VdW and Coulomb, making the system have
total +ve charge at lambda = 1
OR:
Do I i
