<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div>"Date: Mon, 6 Jul 2009 16:52:51 -0500<br>From: sadhna joshi <<a ymailto="mailto:sadhna.joshi@gmail.com" href="mailto:sadhna.joshi@gmail.com">sadhna.joshi@gmail.com</a>><br>Subject: [gmx-users] including K ion in gromos96<br>To: <a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>Message-ID:<br> <<a ymailto="mailto:ffc8f9170907061452y4b5ea1e4jacfc4b81dfc1279a@mail.gmail.com" href="mailto:ffc8f9170907061452y4b5ea1e4jacfc4b81dfc1279a@mail.gmail.com">ffc8f9170907061452y4b5ea1e4jacfc4b81dfc1279a@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>hi,<br> I am using gromacs 3.3.1 and ions.itp does not have K ion (in gromos96).<br>I tried to include it by making K.itp and including in
topology file.<br><br>I get the following error..<br><br>Invalid order for directive atoms, file ""K.itp"", line 1<br><br><br><br>I am not sure where I am wrong,,,<br><br>thanks<br>sadhna"<br><br>Hi sadhna,<br><br>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.<br>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.<br><br>Good Luck<br></div></div><br>
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