AMBER Archive (2001)

Subject: Re: generation of small organic molecules on xleap

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Sun Oct 21 2001 - 23:48:53 CDT

        Unit Editor: Checking 'methan'....
        Unit Editor: FATAL: Atom .R<methan 1>.A<C1 1> does not have a type.
        Unit Editor: FATAL: Atom .R<methan 1>.A<C2 2> does not have a type.
        Unit Editor: FATAL: Atom .R<methan 1>.A<H3 3> does not have a type.
        ...

        What is wrong here ?
        
        It looks to me that the atom type could not defined automaticaly.
        I choosed "edit selected atoms" and the table has "type" column and the
        column is missing. Do I have to defined evey atom type MANUALLY ?

Yes - see the atom type definitions on the amber web.

        Or is there any method that this could be done automatically ?

Not yet.

        PS. One more question. Can I magnify the drawings on xleap ?
        
I believe that holding down the ctl or shift key and a
mouse button while moving the mouse up/down will do this.

Bill Ross