Hello,
In my system, I have two metal ions with exact the same LJ parameters
(12-6), different atom type names.
I tried to use parmed to add a C4 term for just one metal ion, but I
found that parmed still added the same C4 term
for both of the two metal ions, even though they are in different atom
types.
(in principle they are the same, but I want parmed to see them as different)
I guess parmed did it based on the LJ 12-6 parameters, now the trick I
did is adding an extremely small part
(10^-10, like 0.8 -> 0.800000000001) to the epsilon of the other metal ion,
then I found that parmed considered the two as two different atoms.
I am wondering whether there is some setting of parmed which can turn
off this searching? Thanks a lot!
All the best,
Qinghua
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Received on Thu Oct 14 2021 - 05:30:01 PDT
