AMBER Archive (2005)

Subject: Re: AMBER: problem with ptraj and randomizeions

From: Fabien Cailliez (Fabien.Cailliez_at_ibpc.fr)
Date: Fri Feb 18 2005 - 02:50:00 CST

Dear Dr Cheatham,

I am using ptraj-6.5 version.
The problem is for a K+ ion (not the first and not the last) which is
displaced but not as far from the solute as I would
like to. In the output of ptraj, I can see that all the ions I put in
the mask were understood by ptraj.
Everything looks fine during ptraj works and I never had this problem
before although I used this command
many times...
I also checked at the mask using rdparm and everything is OK.
As there is only one K+ incorrect, it is simple to randomize once again
only this ion and now everything is fine, but
but this problem is a bit worrying.

Fabien 

-- 
__________________________________________________________________
Fabien Cailliez				Tel : 01 58 41 51 63				
Laboratoire de Biochimie Théorique	e-mail : cailliez_at_ibpc.fr
IBPC	13, rue Pierre et Marie Curie 		
75005 Paris					
__________________________________________________________________

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