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

[David van der Spoel]

Op 25 dec 2011 om 09:21 heeft Inon Sharony <InonShar at TAU.ac.IL> het volgende geschreven:

> Good morning, Mark!
> 
> How do I officially request this as a feature of the next version of GROMACS? Post to the developers' forum?
> 
Your best bet is to implement it yourself and test it and send a proposed patch to gerrit.gromacs.org


> 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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