AMBER Archive (2009)

Subject: [AMBER] Generate AM1-CM2 charges using antechamber

From: Sishi Tang (stang_at_scripps.edu)
Date: Fri Apr 03 2009 - 17:36:46 CDT

Hi all,

I'm just wondering if anyone has experience with generating correct
AM1-CM2 charges with antechamber. When the "-c cm2" option was used, mopac
gives a warning as follows: "if the mopac program cannot generate the CM2
charges, Mulliken charges are generated." Examination of the input file
suggest that these are indeed Mulliken charges. I also tried to include
the CM2 keyword explicitly in the mopac.in file, but these key word appear
to have been silently ignored. I guess the other option is to use divcon
instead of mopac, but somehow divcon is giving me "segmentation faults"...

Any inputs will be appreciated.

Thanks,
Sishi.

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