nsapay at ucalgary.ca
Wed Sep 3 19:48:12 CEST 2008
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 :)
> If I've missed it, someone please correct me.
>> JAL> Vitaly Chaban wrote:
>>>> Please give me a hint what 'SR' in
>>>> mean? It's in g_energy when it asks to select terms for analysis.
>> JAL> SR = short-range
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