[gmx-users] Coul-SR:SOL-SOL

[Nicolas Sapay]

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.
>
> -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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