Nicolas Sapay wrote:
Justin A. Lemkul wrote:
Vitaly Chaban wrote:
Thank you very much!
So what energy is described by Coul-SR:SOL-SOL? And by LJ-SR?
Lennard-Jones-short range..? What is it?
I'm not 100% sure, as I've never had a need to break down energy
terms in this level of detail, personally. My guess would be that
the SR contributions would come from short-range cutoffs, i.e. those
that come from neighborsearching. The LR contributions would be, for
example, from PME.
The contribution of the PME to the electrostatics is called
"Coul.-recip." in the g_energy output. AFAIR, The short-range part is
calculated every step while the long-range part should be calculated
every nstlist steps. Check chapters 3 and 4 of the manual :)
Sorry, I realize I was not super clear. The contribution of the PME
should be reparted between Coul-LJ (real space) and Coul-recip
(reciproqual space). Coul-SR should be the contribution of pairs within
the cutoff (rcoulomb)
Nicolas
If I've missed it, someone please correct me.
-Justin
JAL> Vitaly Chaban wrote:
Hello,
Please give me a hint what 'SR' in
Coul-SR:SOL-SOL
mean? It's in g_energy when it asks to select terms for analysis.
JAL> SR = short-range
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