[gmx-developers] nstenergy and nstcalcenergy?

[Shirts, Michael (mrs5pt)]

Hi, all-

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