On Tue, Jul 04, 2017, Rana Rehan Khalid wrote:
> I use this command to convert NITRIC OXIDE containing pdb file to mol2
>
> antechamber -fi pdb -fo mol2 -i NIT.pdb -o NIT.mol2 -pf y
Note that you did not request any charge calculation (via the "-c" flag).
> .<TRIPOS>ATOM
> 1 N01 4.0110 18.9270 70.5450 NIT 187 NIT 0.000000
This is most odd: antechamber somehow assigned "NIT" to all atom types(!)
Which version of AmberTools are you using? Can you post the NIT.pdb file?
....dac
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Received on Wed Jul 05 2017 - 05:00:04 PDT
