Re: [AMBER] Problem related to teh residue template and add ion

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Thu, 9 Jun 2011 16:34:08 -0700

> > I also want to add ion in a particular position. How to do this?
> This question is hard to understand. By "ion" do you mean the ATP, or some
> other ion? The ATP would automatically be placed where it is in the crystal
> structure. If you want some other position, or some other ion, that would be
> a model building or docking problem, which is ordinarily outside the scope
> of the Amber suite of programs. But it may well be that I don't understand
> what you want to do....

You could use addions in leap to add a single ion whereever the potential
is most favorable, then drag it where you want in xleap. Though few
people use xleap for anything I suspect.


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Received on Thu Jun 09 2011 - 17:00:03 PDT
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