Dear Professor Case,
Thank you for your advice about replacing of PREP with MOL2.
That really help me to develop my job
And Through the operation, I conformed the flexibility of LEaP!
(I have never thought to cut residue info from a sequence.)
Yours sincerely,
Ikuo KURISAKI
-----Original Message-----
From: David A Case [mailto:case.biomaps.rutgers.edu]
Sent: Monday, February 11, 2013 10:12 PM
To: AMBER Mailing List
Subject: Re: [AMBER] Wrong Annotation of PREPIN generated by RESIDUEGEN
On Mon, Feb 11, 2013, kurisaki wrote:
> >Why do you need a prepin file in this case? Can't you use the mol2
> >file,
>
> I need the PREPIN file to use unusual type residue in substrate molecule.
This is not as specific an answer as I had wanted. I am interested in
*exactly* what you plan to do with the prepin file. Our goal is to slowly get
rid of the prepin format entirely (although we may never completely succeed,
since backwards compatibility is also important.) But the loadMol2 command in
LEaP can be used in a fashion very much like the loadAmberPrep command. If
there are indeed things that the former command cannot do, we'll try to fix
them.
....dac
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Received on Tue Mar 05 2013 - 02:00:04 PST
