Hello AMBER users,
here are a few questions about roar-cp input/output
I am studying one HF molecule solvated in a box of TIP3P water. I am
running a QM/MM run with ROAR-CP where the QM part is just the HF molecule.
I used a frcmod file to build the HF molecule considering that partial
charges and spring constant for the bond were not important as they are
useless for the QM computation. I think that the only relevant
parameters are the Lennard Jones parameters in that case. Could someone
please confirm if I am right ?
About the output now,
my KEYWORD file reads the following
GEO-OK 1SCF GRAD ANALYT PRECISE PM3 CHARGE=0 MULLIK
I am surprised by the fact that the output gives the same partial CM2
charges as Mulliken analysis (see below).
Has anyone any explanation/suggestion for this ?
thank you for your help
ATOMIC CHARGES:
ATOM ELEMENTAL PARTIAL PARTIAL PARTIAL
NO. SYMBOL MULLIKEN CM1 CM2
CHARGE CHARGE CHARGE
1 F -0.21419 -0.26917 -0.21419
2 H 0.21419 0.26917 0.21419
TOTAL MULLIKEN CHARGE = 0.0000
TOTAL CM1 CHARGE = 0.0000
TOTAL CM2 CHARGE = 0.0000
escf --> -71.1000422
Received on Fri Jan 31 2003 - 07:38:29 PST
