Dear amber users,
I am trying to generate force field parameters for some organic
molecules. After frequency calculation in gaussian package, I am trying to
convert force constant, corresponding to the bond stretching or angle
bending, to corresponding units in the Amber (i.e, kcal/mol/A**2 or
kcal/mol/rad**2) . *How one can get force constant in radians* ?. Even
though I tried calculating for some common molecules also, but I can't able
to get a value close to Amber values or other literature reported ones.
Even for bond force constant also I am getting some huge values. Can I
missing something during the unit conversion of force constant which is
expressed in mdyne/A in gaussain output? . Can anyone help me in figure out
this problem. Waiting for your valuble reply
Thanks in Advance
Aneesh
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Received on Mon Jul 06 2009 - 08:31:41 PDT
