Re: AMBER: assigning charges to a prepi file

From: David A. Case <>
Date: Thu, 8 Feb 2007 22:58:08 -0800

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.

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Received on Sun Feb 11 2007 - 06:07:28 PST
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