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.
Matthew Tessier
mbt3911.uga.edu
matthew.tessier.gmail.com
Woods' Lab Room 1092
Complex Carbohydrate Research Center - University of Georgia
-----Original Message-----
From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On Behalf
Of Jason Swails
Sent: Tuesday, February 02, 2010 2:41 PM
To: AMBER Mailing List
Subject: Re: [AMBER] MOL2 Output through LEAP
Hello,
Quickly grep-ing the source code for leap leads me to believe that
yes, savemol2 exists in tleap, though I have no idea how well/if it
works.
Alternatively, babel supports both prep and mol2 formats. Any reason
this wouldn't work?
Good luck!
Jason
On Tue, Feb 2, 2010 at 2:20 PM, Matthew Tessier
<matthew.tessier.gmail.com> wrote:
> Anyone,
>
> Is there an undocumented option to output a mol2 file through leap
> (something like saveMol2)? The reason I ask is that it would be nice to
> have that to convert prep format files into mol2 format files.
>
>
>
> Thank you,
>
>
>
> Matthew Tessier
>
> mbt3911.uga.edu
>
> matthew.tessier.gmail.com
>
> Woods' Lab Room 1092
>
> Complex Carbohydrate Research Center - University of Georgia
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Tue Feb 02 2010 - 12:30:02 PST
