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
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.
> Welcome to the AMBER_at_ambermd.org mailing list!
> To post to this list, send your email to:
> General information about the mailing list is at:
> If you ever want to unsubscribe or change your options (eg, switch to
> or from digest mode, change your password, etc.), visit your
> subscription page at:
> You can also make such adjustments via email by sending a message to:
> with the word `help' in the subject or body (don't include the
> quotes), and you will get back a message with instructions.
> You must know your password to change your options (including changing
> the password, itself) or to unsubscribe. It is:
> Normally, Mailman will remind you of your ambermd.org mailing list
> passwords once every month, although you can disable this if you
> prefer. This reminder will also include instructions on how to
> unsubscribe or change your account options. There is also a button on
> your options page that will email your current password to you.
AMBER mailing list