[gmx-developers] The do_update_sd2 function for Langevin dynamics
hess at kth.se
Tue Dec 10 08:36:04 CET 2013
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.
On 12/10/2013 12:09 AM, Mark Abraham wrote:
> 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?
> 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:
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