Yikan,
> I am using antechamber to generate input files for Gaussian. Input file is
> TMS.mol2 and output file is TMS.in. However, there are several "nan"
> parameter in Gaussian input files. I think all of these parameters can be
> calculated by Cartesian coordinates in mol2 files. Would you please tell me
> why is that happen?
& what about using R.E.D. ?
You create a P2N file - pay attention for chemically equivalent atoms
in your TMS molecule - define the required constraints. R.E.D. will
build the FF library for your TMS molecular fragment.
You will find a mini tutorial in the distribution...
regards, Francois
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Received on Mon Sep 14 2009 - 13:44:09 PDT
