[gmx-users] Re: gmx-users Digest, Vol 56, Issue 39

[Berk Hess]

> Date: Fri, 12 Dec 2008 17:49:29 +1100
> From: Mark.Abraham at anu.edu.au
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Re: gmx-users Digest, Vol 56, Issue 39
> 
> Manik Mayur wrote:
> > Hi Mark,
> > 
> > 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:
> > "X atoms are not part of any of the T-Coupling groups."
> > So what should I do now, I am really confused.
> 
> Hmm, I must be wrong on that point.
> 
> Now that I think about it, to decouple a thermostat requires a very 
> *large* time constant tau, so if grompp requires T-coupling on all atoms 
> or none, then the way to do what you want is to use a ridiculously large 
> value of tau - say 10^20.
> 
> Mark

Using tau_t=0 to not couple a group was an option
in all previous Gromacs versions.
I forgot about this when adding the check for small tau_t.
I will fix this for 4.0.3.

For the moment you can use tau_t=0 with the -maxwarn 1
option of grompp.

Berk


_________________________________________________________________
Express yourself instantly with MSN Messenger! Download today it's FREE!
http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20081212/18a2c448/attachment.html>