From: David van der Spoel <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
To: Discussion list for GROMACS users <gmx-users@gromacs.org>
Subject: Re: [gmx-users] overcome the integration problem (installing CVS)
Date: Wed, 11 Apr 2007 12:13:13 +0200
Yang Ye wrote:
On 4/11/2007 5:52 PM, Dr Itamar Kass wrote:
Shalom all,
To my best understanding, there is a correction to the single precision
integration problem ("A common, avoidable source of error in molecular
dynamics integrators"
J. Chem. Phys. 126, 046101 (2007).) at the CVS.
I want to know were can I get it and how to install it. First, the
GROMACS site is down now. Second from the bit I have read, it is not
clear to me how to install the stable CVS and not an experimentally
version.
Stable version:
cvs -z3 -d :pserver:[EMAIL PROTECTED]:/home/gmx/cvs login
cvs -z3 -d :pserver:[EMAIL PROTECTED]:/home/gmx/cvs co -r
release-3-3-patches gmx
HEAD Branch
cvs -z3 -d :pserver:[EMAIL PROTECTED]:/home/gmx/cvs login
cvs -z3 -d :pserver:[EMAIL PROTECTED]:/home/gmx/cvs co gmx
Best,
Itamar
The stable version does not have the fix (because it will change results).
--
David.
I would like to add that for a constant temperature ensemble the effect
of this fix is neglegible.
It is only useful for constant NVE simulations.
Berk.
_________________________________________________________________
Play online games with your friends with Messenger
http://www.join.msn.com/messenger/overview
_______________________________________________
gmx-users mailing list gmx-users@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 [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
