Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



geometry optimization for RESP

aiyixin
aixintiankong@126.com


Dear prof.
� � � � 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.

This message contains the 168 kb attachment
[ Mol_red1.log ] runing geometry optimization log file


[ Previous ] [ Next ] [ Index ]           Wed Sep 25 '13 4:09am
[ Reply ] [ Edit ] [ Delete ]           This message read 747 times