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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>The problem is you vdwtype setting, not coulombtype.<br><br>Berk<br></div><br><br><hr id="stopSpelling">> Date: Fri, 24 Oct 2008 16:08:14 +0200<br>> From: jhub@gwdg.de<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] Warning with L-BFGS minimization<br>> <br>> Mark Abraham wrote:<br>> > Jochen Hub wrote:<br>> >> Hi,<br>> >><br>> >> with l-bfgs minimzation, grompp always reports<br>> >><br>> >> WARNING 1 [file em.mdp, line unknown]:<br>> >> For efficient BFGS minimization, use switch/shift/pme instead of<br>> >> cut-off.<br>> >><br>> >> even if the mdp gives<br>> >> ; Method for doing electrostatics<br>> >> coulombtype = PME<br>> >> rcoulomb_switch = 0<br>> >> rcoulomb = 1.<br>> >><br>> >> I could't find anything on that in the archive. Is that a known issue?<br>> > <br>> > Maybe it's case-sensitive... try "pme"<br>> <br>> No, same warning. :-(<br>> <br>> Jochen<br>> <br>> <br>> <br>> > <br>> > Mark<br>> > _______________________________________________<br>> > gmx-users mailing list gmx-users@gromacs.org<br>> > http://www.gromacs.org/mailman/listinfo/gmx-users<br>> > Please search the archive at http://www.gromacs.org/search before posting!<br>> > Please don't post (un)subscribe requests to the list. Use the www<br>> > interface or send it to gmx-users-request@gromacs.org.<br>> > Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br>> > <br>> > .<br>> > <br>> <br>> <br>> -- <br>> ************************************************<br>> Dr. Jochen Hub<br>> Max Planck Institute for Biophysical Chemistry<br>> Computational biomolecular dynamics group<br>> Am Fassberg 11<br>> D-37077 Goettingen, Germany<br>> Email: jhub[at]gwdg.de<br>> Tel.: +49 (0)551 201-2312<br>> ************************************************<br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://www.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br><br /><hr />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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