I am trying to make the topology and crd file for compound containing iron
but in the frcmod file some angles and torsions are missing where can I get
these values.I ran gaussian 6-31G* .
saveamberparm v v.top v.crd
Checking Unit.
Building topology.
Building atom parameters.
Building bond parameters.
Building angle parameters.
Could not find angle parameter: FE - o - c3
Building proper torsion parameters.
** No torsion terms for FE-o-c3-c3
** No torsion terms for FE-o-c3-os
** No torsion terms for FE-o-c3-c3
Building improper torsion parameters.
total 1 improper torsion applied
Building H-Bond parameters.
Parameter file was not saved.
and In addition
o -c3-c3 62.686 116.465 Calculated with empirical approach
o -c3-os 70.905 116.270 Calculated with empirical approach
what these highlighted values indicate in the middle.(62.686 and 79.905) and
where can I get these values.
Thanks in anticipation.
Regards
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Received on Wed Dec 22 2010 - 21:30:05 PST
