[gmx-users] nstcomm < nstcalenergy

[Justin Lemkul]

On 8/29/17 1:47 AM, Simon Kit Sang Chu wrote:
> Dear every user,
>
> I am using Andersen thermostat and nstcomm should be set to 1 (step).
> However, after specifying nstcomm = 1, an error has returned -
>
> nstcalenergy cannot be smaller than nstcomm. GROMACS automatically sets it
> to nstcalenergy step.
>
>
> I fail to search for "nstcalenergy" in neither mdp nor manual.

It's there, and has been for several years:

http://manual.gromacs.org/documentation/2016.3/user-guide/mdp-options.html#output-control

If you're using an algorithm that requires global summation of energy 
terms, or otherwise limited by algorithmic requirements as you are here, 
you have to sum the energies at every step.  This slows things down, but 
in some cases (like yours) it's required.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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jalemkul at vt.edu | (540) 231-3129
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