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geometry optimization for RESP
� � � � i want to use Ante-III.52-Tools and firefly8 to calculate the RESP charge of molecule NAD+ .
� the NAD+ come frome PDB datebase and i use chimera add hydrogen , then i save it as nad.pdb.
� � � first i run Ante_R.E.D to get nad-pcg.inp and nad.2pn, the command as follow£º
perl Ante_RED.pl nad.pdb > Ante_RED.log.
� � second, i use the firefly8 to run geometry optimization:
firefly8 -i nad-pcg.inp -o Mol_red1.log. � after compute over, i find that the last line of Mol_red1.log say ¡°EXECUTION OF FIREFLY TERMINATED ABNORMALLY. I don't konw where is incorrect. please help me. � i have attached the files.
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[ Mol_red1.log ] runing geometry optimization log file
Wed Sep 25 '13 4:09am
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