Setting up two distinct simulations (a) conventional MD and (b) CpHMD for and identical solute using parameters for EWALD and TIP3P water, the unperturbed charges of the units were:
-9 when using the ff14SB force field (conventional MD) and
-1 when using leaprc.constph (CpHMD)
As my experience with CpHMD is rather limited, I’d be grateful for any clarifications on this issue
Many thanks in advance
George
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Received on Sun Sep 24 2017 - 11:00:02 PDT
