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.ibpc.fr
IBPC 13, rue Pierre et Marie Curie
75005 Paris
__________________________________________________________________
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Received on Fri Feb 18 2005 - 08:53:00 PST
