Re: [AMBER] assigning atom type and charge

From: Jason Swails <>
Date: Mon, 6 Jul 2015 08:50:32 -0400

On Mon, Jul 6, 2015 at 7:41 AM, Sanjib Paul <> wrote:

> Dear Amber users,
> I am working on carbon nanotube. It is about
> 100 angstrom long and contains 984 atoms. Now I want to assign atom type
> 'CA' and charge '0.0' to each and every carbon atom. As per my knowledge,
> it can be done in xleap unit editor after uploading the molecule in xleap
> and then selecting all atoms. But it will be very huge task as this
> molecule contains around 1000 atoms. Therefore I want to know if there is
> any other way to assign atom type and charges to all atoms so that I can do
> this job little easily.

​Create a mol2 file for your carbon nanotube. The atom types can be
specified in there, and it will be loaded into leap as a recognizable


Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Mon Jul 06 2015 - 06:00:04 PDT
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