[gmx-users] Including K+ in gromos96

[Jessé Nóbrega]

"Date: Mon, 6 Jul 2009 16:52:51 -0500
From: sadhna joshi <sadhna.joshi at gmail.com>
Subject: [gmx-users] including K ion in gromos96
To: gmx-users at gromacs.org
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    <ffc8f9170907061452y4b5ea1e4jacfc4b81dfc1279a at mail.gmail.com>
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hi,
   I am using gromacs 3.3.1 and ions.itp does not have K ion (in gromos96).
I tried to include it by making K.itp and including in topology file.

I get the following error..

Invalid order for directive atoms, file ""K.itp"", line 1



I am not sure where I am wrong,,,

thanks
sadhna"

Hi sadhna,

You must read the manual chapter five, after, you must see the ions.itp and ?nb.itp files and note if there are parameters for K ion.
You must include the parameters for the ion K and for the Cl ions, if
you try to create a file k.itp, follow the same steps but adding the
mass of the ion.

Good Luck



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