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One can sort of work around it since AMBER .prmtop actually defines the charges as sqrt(vacuum dielectric constant)*charge, so one can alter the charge here to give the same electrostatic energy as in another system.
The text was updated successfully, but these errors were encountered:
So, AMBER electrostatics assume a slightly old definition of the dielectric constant. Does this need to be specified as well?
See https://link.springer.com/article/10.1007%2Fs10822-016-9977-1 for a discussion of the issue and the differences between different programs.
One can sort of work around it since AMBER .prmtop actually defines the charges as sqrt(vacuum dielectric constant)*charge, so one can alter the charge here to give the same electrostatic energy as in another system.
The text was updated successfully, but these errors were encountered: