AMBER Archive (2005)

Subject: Re: AMBER: Can we load prmtop and inpcrd files into xleap?

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Wed May 18 2005 - 23:00:07 CDT

Thats true; xleap is to create the prmtop/inpcrd files. But sometimes, I
wanna do some changes on the structure (like changeing the type/charge).
In that case, I have to follow every step again; create the .pdb file,
load it into xleap, play with the types/charges/etc... If it is possible
to load everything from .prmtop and .inpcrd file into xleap, I can easily
change whatever I want to.

On Wed, 18 May 2005, Kara Di Giorgio wrote:

> I thought the main use for xLEaP was to CREATE prmtop and inpcrd files
> for other parts of amber (ie sander). Maybe I'm mistaken, though.
>
> Kara Di Giorgio
>
> On May 18, 2005, at 7:16 PM, Ilyas Yildirim wrote:
>
> > Hi all,
> >
> > If we have a .prmtop and .inpcrd file, we can create a .pdb file using
> > ambpdb. And after getting the .pdb file, we can load it into xleap with
> > 'loadpdb' command. I was wondering if we can load any .prmtop and
> > .inpcrd
> > files into xleap directly? The .prmtop file has all the atom
> > type/charge/perturbation/etc... informations in it, and that will be
> > pretty fast to load all these info into xleap. Thanks in advance.
> >
> > Best,
> >
> > --
> > Ilyas Yildirim
> > ---------------------------------------------------------------
> > - Department of Chemisty - -
> > - University of Rochester - -
> > - Hutchison Hall, # B10 - -
> > - Rochester, NY 14627-0216 - Ph.:(585) 275 67 66 (Office) -
> > - http://www.pas.rochester.edu/~yildirim/ -
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-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
  - Department of Chemisty       -				-
  - University of Rochester      -				-
  - Hutchison Hall, # B10        -				-
  - Rochester, NY 14627-0216     - Ph.:(585) 275 67 66 (Office)	-
  - http://www.pas.rochester.edu/~yildirim/			-
  ---------------------------------------------------------------

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