[gmx-users] Including K+ in gromos96

Jessé Nóbrega jesseazevedo at yahoo.com.br
Tue Jul 7 21:35:29 CEST 2009

"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
    <ffc8f9170907061452y4b5ea1e4jacfc4b81dfc1279a at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"

   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,,,


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

Veja quais são os assuntos do momento no Yahoo! +Buscados
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090707/6d35b7dc/attachment.html>

More information about the gromacs.org_gmx-users mailing list