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

[Mark Abraham]

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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