> Browsing openbabel-2.3.0/src/charges seems to confirm that > 'none' is not a charge option. > Is there another way to ignore the charges ?
At the moment, not from the user utilities, no. I just added a "none" option to the development trunk. > 'input_file' - use the charges already in the input file - > would also be very useful. Except if you don't specify the --partialcharge flag, this is exactly what happens. So I don't see how this is all that useful. > Finally, the documentation should be improved to describe the > valid <method>'s: Try "babel -L charges" Thanks and best regards, -Geoff ------------------------------------------------------------------------------ Protect Your Site and Customers from Malware Attacks Learn about various malware tactics and how to avoid them. Understand malware threats, the impact they can have on your business, and how you can protect your company and customers by using code signing. http://p.sf.net/sfu/oracle-sfdevnl _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
