AMBER Archive (2006)

Subject: Re: AMBER: minimization with my own charges

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Thu Aug 31 2006 - 18:47:54 CDT

Yes, that will work. But in case something goes wrong, saveoff the whole
structure in a .lib file so that u can load the whole structure with the
new charge information.

Best,

On Thu, 31 Aug 2006, Myunggi Yi wrote:

> Can I do this way.
>
> I load my system, a normal protein with nomal amino acids.
> I will change the charges of 5 side chains of them.
> (where using xleap by changing the charge not deltacharge)
> then "saveamberparm".
>
> Of course, if I save the .lib file, I can reload and reuse it.
>
> Can I do this way?
>
>
> 

-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
  - Department of Chemisty       -				-
  - University of Rochester      -				-
  - Hutchison Hall, # B10        -				-
  - Rochester, NY 14627-0216     - Ph.:(585) 275 67 66 (Office)	-
  - http://www.pas.rochester.edu/~yildirim/			-
  ---------------------------------------------------------------

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu