[gmx-developers] Re: nstenergy and nstcalcenergy?

[Shirts, Michael (mrs5pt)]

Following up on the last one, currently nstcalcenergy controls the frequency
at which coupling occurs. Perhaps there should be a nstcoupling, and then
nstcalcenergy is determined as a function of nstcoupling, nstenergy, nstlist
and any other variables that are affected, instead of controlling it
directly? 

Best,
~~~~~~~~~~~~
Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434)-243-1821


> From: "Shirts, Michael (mrs5pt)" <mrs5pt at eservices.virginia.edu>
> Reply-To: "michael.shirts at virginia.edu" <michael.shirts at virginia.edu>
> Date: Thu, 10 Jun 2010 17:41:06 -0400
> To: "gmx-developers at gromacs.org" <gmx-developers at gromacs.org>
> Subject: nstenergy and nstcalcenergy?
> 
> I'm wondering about the relationship between nstenergy and nstcalcenergy.
> Is there a need for two variables?   This seems to lead to confusion.  For
> example, one issue that's appearing is that when nstenergy = 1, gromacs now
> only computes the energy every nstcalcenergy steps.  It seems that there
> should be either one variable, or they should be synchronized in some way.
> Or perhaps change the variable names if they are actually controlling
> something else.
> 
> Best,
> ~~~~~~~~~~~~
> Michael Shirts
> Assistant Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
> (434)-243-1821
>