[gmx-users] Temperature de-coupling in Langevin Dynamics

[Inon Sharony]

Good morning, Mark!

How do I officially request this as a feature of the next version of 
GROMACS? Post to the developers' forum?

Thanks,

Inon.

On Saturday, December 24, 2011 12:24:11 PM UTC+2, Mark Abraham wrote:
>
>  On 12/24/2011 6:23 PM, Inon Sharony wrote: 
>
> Good morning!
>
> I'm running GMX 4.5.4 using the sd integrator and I'm trying to couple 
> only some of my T-couple groups to thermal reservoirs, i.e. I'd like to 
> have at least one group for which tau_T=0. However, grompp gives me an 
> error saying tau=0 is not acceptable with sd. I do not run into any such 
> problems when using the vv-avek integrator with Nosé-Hoover thermostat.
>  
>
> The "T-coupling" inherent with SD and that used with MD are implemented in 
> different ways, and the configurability of the latter does not apply to the 
> former.
>
>   Clearly, what I want is that for the group/s with tau_T=0, the 
> integration would actually simplify to the md integrator. Can the code be 
> altered to accept tau_T=0 for some T-couple groups while using the sd 
> integrator (just as is accepted by the vv-avek integrator with the 
> Nosé-Hoover thermostat)?
>
>
> I guess it probably could be altered along these lines, but you'd have to 
> have considered the contents of src/mdlib/update.c carefully to make a real 
> judgement about that.
>
> Mark
>
>
> -- 
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