AMBER Archive (2007)

Subject: Re: AMBER: assigning charges to a prepi file

From: David A. Case (case_at_scripps.edu)
Date: Fri Feb 09 2007 - 00:58:08 CST

On Fri, Feb 09, 2007, deepti nayar wrote:

> i wanted to know if there is any means by which i can assign charges
> to the atoms in my molecule which are in prepi format.
>
>
> i had a mol2 file. i onverted it into a ac format and then into prepi.
> but my atoms dont have any charge distribution.
>
>
> is the pdb file of my molecule can be of any help for assigning
> charges? plz guide if im goin the right way.
>

Look at the "-c" option to antechamber: that gives you several options for
estimating charges.

...dac
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