[gmx-developers] The do_update_sd2 function for Langevin dynamics

[Berk Hess]

Hi,

I don't have the original paper at hand and I don't understand what is 
meant with "negative B parameter". But the b coefficient has to be 
positive. Also the formula's for b in the if and else branch are 
consistent. I implemented this integrator and tested it extensively. 
It's highly unlikely that something is wrong here.

Cheers,

Berk

On 12/10/2013 12:09 AM, Mark Abraham wrote:
> Hi,
>
> Thanks for the interest - I guess nobody who knows has the time right 
> now to look into it. Perhaps you could try the change you suggest on a 
> toy system and see for yourself which version of the integrator 
> samples appropriately, and report back?
>
> Mark
>
>
> On Mon, Dec 9, 2013 at 7:56 PM, huapingli <lihuaping at tju.edu.cn 
> <mailto:lihuaping at tju.edu.cn>> wrote:
>
>     Is there anybody noticing this quention?
>
>     --
>     View this message in context:
>     http://gromacs.5086.x6.nabble.com/The-do-update-sd2-function-for-Langevin-dynamics-tp5012922p5013206.html
>     Sent from the GROMACS Developers Forum mailing list archive at
>     Nabble.com.
>     --
>     Gromacs Developers mailing list
>
>     * Please search the archive at
>     http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List
>     before posting!
>
>     * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
>     * For (un)subscribe requests visit
>     https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers
>     or send a mail to gmx-developers-request at gromacs.org
>     <mailto:gmx-developers-request at gromacs.org>.
>
>
>
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20131210/7a201d75/attachment.html>