AMBER Archive (2009)

Subject: Re: [AMBER] "nan" in gaussian input files generated by antechamber

• Previous message: FyD: "Re: [AMBER] RESP RED"
• In reply to: Yikan Chen: "[AMBER] "nan" in gaussian input files generated by antechamber"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]

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

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber

• Previous message: FyD: "Re: [AMBER] RESP RED"
• In reply to: Yikan Chen: "[AMBER] "nan" in gaussian input files generated by antechamber"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]