"It seems that I do not need to care about decimal total group charges
as I am planning to use PME."
-- well, find it in the literature first!
-- original message --
Dear Chris,
I really appreciate your comment.
Can you provide a reference for the idea that the charge groups must
have integer charge?
I actually do not have any critical literature for the idea of
“whole number rule”;
1) In the item of “Charge group” of the “GROMACS
USER MANUAL, ver.4” in chapter 3, a charge group is described
as follow “A charge group is a small set of nearby atoms with
an integer net charge.”
2) So far, I have not seen decimal total group charges.
Hence I had thought that the rule is an algorithm requirement or an
empirically obtained criterion or something. It seems that I do not
need to care about decimal total group charges as I am planning to use
PME.
Can you find the original reference for the G53a6 ATP parameters?
Unfortunately I could not find the original paper. It is also
unavailable who made the parameter when and how. If you have
information about the parameters, could you please let me know?
Best regards,
Shuntaro.
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