On Mon, Mar 11, 2013, safwat abdel-azeim wrote:
>I am calculating RESP charges using Antechamber of iron-sulfur cluster
>complex. I used BS-DFT to optimize the geometry and UHF/6-31G* to
>calculate ESP with the same wave function. But when I used antechamber
>to get RESP charges using the following commands, it gave totally
>different charges, for ex. for Phosphorus it changes from positive to
>negative. I used g03 to generate ESP and Amber12. Can you help me to
>figure out this error. Why when I used Mol2 and PDB output file
>format the results are different.
>
>Case-1- antechamber -i isph_BS2_ESP.log -fi gout -o
>isph_BS2_charges.mol2 -fo mol2 -c resp -nc -3 -m 1 -j 0
>
>Case-2- antechamber -i isph_BS2_ESP.log -fi gout -o
>isph_BS2_charges.pdb -fo pdb -c resp -nc -3 -m 1 -j 0
I am confused here. The pdb output file from antechamber doesn't include
charges. Can you say exactly how you are getting the charges in Case-2?
You should also give information about which version of antechamber you are
using.
...thx..dac
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Received on Fri Mar 15 2013 - 05:30:03 PDT
