Re: [AMBER] MOL2 Output through LEAP

From: Jason Swails <jason.swails.gmail.com>
Date: Tue, 2 Feb 2010 15:30:21 -0500

On Tue, Feb 2, 2010 at 3:01 PM, Matthew Tessier
<matthew.tessier.gmail.com> wrote:
> The reason I'd like to use leap is because the charges and other properties
> can be directly transferred at the end of a topology and coordinate build.
> It's more of a convenience reason.  I figured Leap is an AMBER tool so it
> would be nice to have as a feature.

As a matter of convenience I can imagine that. However, if you're
converting a prep to a mol2, both have charge information, so using
babel should give you more or less the same result as using "saveMol2"
(which was introduced in 2007 by a R.E.D. developer according to
comments).

>
> Matthew Tessier
> mbt3911.uga.edu
> matthew.tessier.gmail.com
> Woods' Lab Room 1092
> Complex Carbohydrate Research Center - University of Georgia
>

All the best,
Jason
-- 
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 02 2010 - 13:00:02 PST
Custom Search