[gmx-users] Wrong Shake Tolerance

Berk Hess gmx3 at hotmail.com
Mon Mar 16 18:43:16 CET 2009


That is what I expected, as I wrote in my previous mail.
You conformations are probably fine.


> Date: Mon, 16 Mar 2009 17:13:43 +0100
> From: andreas.frank at ch.tum.de
> To: gmx-users at gromacs.org; Oliver.Demmer at ch.tum.de
> Subject: RE: [gmx-users] Wrong Shake Tolerance
> CC: 
> Dear Berk,
> thank you very much for the quick reply. We have used regular 
> reaction-field with cut-offs. The average temperature is not too low but 
> 5K too high (compared with the adjustment of the temperature bath), but 
> it read on the user-list that this behavior is common when using RF. We 
> are only interested in structure refinement in a solvent box, so 
> hopefully the results are ok?! At least, the peptide structures look 
> like as we expected it.
> Bye,
> Andreas
> -- 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

Express yourself instantly with MSN Messenger! Download today it's FREE!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090316/a791a293/attachment.html>

More information about the gromacs.org_gmx-users mailing list