Hi, everyone
Last version of Antechamber in Ambertools 12 is able to admit jaguar
outputs to perform resp fitting procedure of molecules.
Although ive put the keywords gcharge=6, ip172=2 and ive obtained the
.resp file, i dont know how to modify it in order to get recongnizable by
Antechamber.
In some forums it is said that its necessary to change the first line of
the output to another format, and other says that is necessary to join the
jaguar .out with the .resp file.
Ill appreciate if anyone could show me how to fix it and give me an example.
Thanks
Carlos T. Nieto
_________________________________________________
Carlos T. Nieto
Organic Chemistry Department
University of Salamanca
Avda de los Caidos s/n
37008 Salamanca
SPAIN
T: 00 34 923294474
Fax: 00 34 923294574
email:eneas.usal.es
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Received on Mon Dec 10 2012 - 15:00:02 PST
