Hi Braden, if you read more about Antechamber you will see that Antechamber is made up of many independant tools, and has been streamlined to do all the work of connecting the parts. You have probably used Antechamber as a single call prior to this. However, you can call individual tools as necessary. In this case you should use the tool package called am1bcc. The chances are good you knew Antechamber was made up of many programs, but forgot about the am1bcc program.
Here is an example of its use, along with all of the tool packages in Antechamber
http://ambermd.org/antechamber/ac.html#am1bcc
antechamber package - The Amber Molecular Dynamics Package<
http://ambermd.org/antechamber/ac.html#am1bcc>
ambermd.org
The antechamber program itself is the main program of Antechamber package. In most of cases, one should use this program instead of a series of separated programs to do molecular format conversion, atom type assignment and charge generation etc.
To use am1bcc you need a ".ac" file. This can be generated by using Antechamber with input from many different sources. The link shows an example. A mol2 file is a good choice.If you have a mol2 file for your molecule you can either put in your user defined charges in the mol2 file, or you can use the default values in the mol2 file, run antechamber to generate the ".ac" file and then edit the charges in that file to be the same as your user defined input charges. You can then run am1bcc to modify the AM1-mulliken charges you entered as input, to get AM1-BCC charges.
Cheers,
Braden
________________________________
From: Braden Kelly <bkelly08.uoguelph.ca>
Sent: Sunday, January 13, 2019 5:32:19 PM
To: amber.ambermd.org
Subject: [AMBER] calculating am1-bcc charges from user generated mulliken charges
Hello,
If I have a molecule, and its corresponding mulliken charges calculated with AM1, is there a way to get antechamber to add the bond correction so that I end up with am1-bcc partial charges?
I am familiar with using antechamber to generate am1-bcc charges from scratch. My understanding is that am1-bcc is a two stage process. First generate mulliken charges at the am1 level, then correct them (bcc). What I want antechamber to do is only the second step, I will provide the mulliken charges derived at the am1 level of theory.
Thanks,
Braden
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Received on Sun Jan 13 2019 - 19:30:03 PST
