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

[Nicolas Sapay]

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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