Hi Mark,<br><br>Thanks for your reply. I used tau_t=0 for the groups to which I do not wish to apply T-coupling as it was suggested in the manual. Could you please explain what did you meant by modifying tc_grps for removal of T-coupling for a certain group? As if I remove the specific group's name from the tc_grps, it gives an error saying that:<br>
"X atoms are not part of any of the T-Coupling groups."<br>So what should I do now, I am really confused.<br><br>Thanks<br>Manik<br><div class="gmail_quote"><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Date: Fri, 12 Dec 2008 08:59:52 +1100<br>
From: Mark Abraham <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>><br>
Subject: Re: [gmx-users] Tau_t error<br>
To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>
Message-ID: <<a href="mailto:49418D58.9010501@anu.edu.au">49418D58.9010501@anu.edu.au</a>><br>
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<br>
Manik Mayur wrote:<br>
> Hi,<br>
> I am trying to remove thermostat on a certain group of atoms by taking<br>
> tau_t = 0. But upon using grompp it says:<br>
><br>
> "For proper thermostat integration tau_t (0) should be more than an<br>
> order of magnitude larger than delta_t."<br>
><br>
> And gives a warning. This was not there in v3.3. Is this a bug or should<br>
> I ignore it?<br>
<br>
The proper way to remove temperature coupling is to modify tc_grps. See<br>
the equations in section 3.4.5 for a clue why a tau of zero might cause<br>
a problem.<br>
<br>
Mark<br>
<br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>_________________<br>HAPAX LEGOMENA<br>