[gmx-developers] The do_update_sd2 function for Langevin dynamics

Berk Hess hess at kth.se
Tue Dec 10 08:36:04 CET 2013


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?
>
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