AMBER Archive (2006)

Subject: Re: AMBER: minimization with my own charges

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Thu Aug 31 2006 - 22:37:18 CDT

Only the modified histidine residues will have the new charges in your
saved .lib file. In order to make all of the histidine residues in your
structure to have the new charges, u need to create a .lib file for
histidine, which includes the new charges. Then load that .lib file into
xleap, and then load the .pdb structure. U will see that all the histidine
residues will have the new charges in this case. Good luck.

On Thu, 31 Aug 2006, Myunggi Yi wrote:

> Thank you so much.
>
> However, I did my may, and there was no problem.
>
> After editing the charge of a histidine, I saved the .lib file.
> When I load the .lib file, other histidines have the original charges.
>
> Thanks anyway.
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-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
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