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-intramol = yes
couple-lambda0 = none
couple-lambda1 = vdwq
but then, obviously, I run into problems when simulating charged system (i.e
it crashes)
so, I am thinking of running:
couple-intramol = yes
couple-lambda0 = none
couple-lambda1 = vdw
i.e. keeping the charge to balance and having total charge 0 of the
simulation box.
Then the plan would be:
Org -ve TI -ve charge remains TI
Cl -ve
Material +ve ----> Material +ve ----->
Material +ve
Does this make sense? Or it is possible to go from Organics to Cl- directly
in one integration sequence?
Thank you for your advises,
V
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