Hello,
I am using the following command to compute AM1-BCC charges with
Antechamber:
antechamber -i ${input}.mol2 -fi mol2 -o ${input}_am1bcc.mol2 -fo mol2
-at sybyl -c bcc -nc ${netcharge} -j 5 -s 2
However, this seems to carry out a geometrical optimization of the
molecules at the AM1 level of theory.
As the geometry of the molecules comes from either RM1, PM6 or some ab
initio method, I would like to keep it as it is and just generate
AM1-Mulliken charges to subsequently convert them to AM1-BCC.
Is this possible with antechamber and, if so, how should I proceed?
1.- Is there an option to use a similar command but avoiding
minimization of the structure?
2.- Or should I rerun MOPAC to compute Mulliken charges with AM1 and
them feed the am1bcc program with those?
Reading the manual it seems it should be possible to convert a mol2 with
Mulliken charges (or a MOPAC output?) to the ac format keeping the same
charges and the compute AM1-BCC charges. However, if this is the way to
go, is there a way to convert that ac output back to mol2?
Best regards,
Miro Moman
--
http://www.e-moman.eu
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Received on Tue Mar 19 2013 - 02:30:03 PDT
