Hi,
I have calculated esp charges for BF4 using gaussian G09.While converting
the log file to the prep file using antechamber, the Fluorine atoms are not
being recognized and NEWPDB is empty. However, there was no error shown
while running antechamber. The log file and the corresponding mol2 file are
fine. I have tried using the -j flag but it did not help. On using -s 2 the
following are shown
Running: /usr/local/bin/amber12//bin/atomtype -i ANTECHAMBER_AC.AC0 -o
ANTECHAMBER_AC.AC -p gaff
Running: /usr/local/bin/amber12//bin/prepgen -i ANTECHAMBER_PREP.AC -f int
-o BF4_ani.prep -rn "MOL" -rf molecule.res
--
Debostuti Ghosh Dastidar
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Received on Wed Jan 29 2014 - 06:30:03 PST
