AMBER Archive (2009)

Subject: Re: [AMBER] Acetylate and Amidate

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Wed Jul 08 2009 - 18:13:09 CDT

> What command in xleap do I use to add the ACE and the NH2 to the beginning
> and end of my pdb file protein?

You could try

  loadpdbUsingSequence

I forget the syntax, but it is something like this:

  mymol = loadpdbUsingSequence { ACE RES RES RES NH2 } mymol.pdb

where you replace RES RES RES with your residues (all of them).

Bill

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