Anyone knows if Amber 12 has implemented DFTB3 (third order DFTB + damped
gamma functional)? I am trying to use DFTB3/3ob parameter set, but I cannot
find anywhere to set zeta value. It seems that the current implemented DFTB
version is only for DFTB2 plus third-order correction.
Thanks.
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Received on Wed Aug 07 2013 - 15:30:02 PDT
