Re: AMBER: problem with ptraj and randomizeions

From: Fabien Cailliez <>
Date: Fri, 18 Feb 2005 09:50:00 +0100

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 Cailliez				Tel : 01 58 41 51 63				
Laboratoire de Biochimie Théorique	e-mail :
IBPC	13, rue Pierre et Marie Curie 		
75005 Paris					
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Received on Fri Feb 18 2005 - 08:53:00 PST
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