[gmx-users] overcome the integration problem (installing CVS)

[Berk Hess]

>From: David van der Spoel <spoel at xray.bmc.uu.se>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at 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:anoncvs at cvs.gromacs.org:/home/gmx/cvs login
>>cvs -z3 -d :pserver:anoncvs at cvs.gromacs.org:/home/gmx/cvs co -r 
>>release-3-3-patches gmx
>>
>>HEAD Branch
>>cvs -z3 -d :pserver:anoncvs at cvs.gromacs.org:/home/gmx/cvs login
>>cvs -z3 -d :pserver:anoncvs at cvs.gromacs.org:/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