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<br><br>> Date: Fri, 12 Dec 2008 17:49:29 +1100<br>> From: Mark.Abraham@anu.edu.au<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] Re: gmx-users Digest, Vol 56, Issue 39<br>> <br>> Manik Mayur wrote:<br>> > Hi Mark,<br>> > <br>> > Thanks for your reply. I used tau_t=0 for the groups to which I do not <br>> > wish to apply T-coupling as it was suggested in the manual. Could you <br>> > please explain what did you meant by modifying tc_grps for removal of <br>> > T-coupling for a certain group? As if I remove the specific group's name <br>> > 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>> Hmm, I must be wrong on that point.<br>> <br>> Now that I think about it, to decouple a thermostat requires a very <br>> *large* time constant tau, so if grompp requires T-coupling on all atoms <br>> or none, then the way to do what you want is to use a ridiculously large <br>> value of tau - say 10^20.<br>> <br>> Mark<br><br>Using tau_t=0 to not couple a group was an option<br>in all previous Gromacs versions.<br>I forgot about this when adding the check for small tau_t.<br>I will fix this for 4.0.3.<br><br>For the moment you can use tau_t=0 with the -maxwarn 1<br>option of grompp.<br><br>Berk<br><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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