Re: [AMBER] loadPdbUsingSeq command

From: David A Case <>
Date: Wed, 15 Jun 2011 07:40:51 -0400

On Wed, Jun 15, 2011, Antonija Tomić wrote:
> As Donald said I am using loadPdbUsingSeq command in tleap because I
> want to take the middle part of my big enzyme for further calculations
> and for that I need to leave these ends with open valences (I don't
> want tleap to create charged termini or to add neutral protecting
> groups).

The easiest solution is to edit the leaprc file you are using (keeping a
backup copy of course), changing the AddPdbResMap part (this is the part
that tells LEaP to convert N- and C-terminal residues to their charged

The above is a bit of a guess: it prevents any changes to the terminal
residues, and so may serve your needs.


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Received on Wed Jun 15 2011 - 05:00:03 PDT
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