"Date: Mon, 6 Jul 2009 16:52:51 -0500
From: sadhna joshi <[email protected]>
Subject: [gmx-users] including K ion in gromos96
To: [email protected]
Message-ID:
<[email protected]>
Content-Type: text/plain; charset="iso-8859-1"
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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