[gmx-users] where is Coul-LR?

[Justin A. Lemkul]

Yun Shi wrote:
> Hello all,
> 
> I understand that setting rcoulomb > rlist should give me Coul-LR from 
> the .edr file. But I set rcoulomb = rlist since PME was used to 
> calculate long range electrostatic interactions, and when I tried 
> g_energy, I only have:
> 
> 58  Coul-SR:Protein-LIG              
>  59  LJ-SR:Protein-LIG                   60  
> LJ-LR:Protein-LIG                
>  61  Coul-14:Protein-LIG                 62  
> LJ-14:Protein-LIG                
> 
> So where is Coul-LR? How should I get it?
> 

As you correctly noted, Coul-LR is produced only when rcoulomb > rlist.  You 
cannot use such settings with PME.

-Justin

> Thanks,
> Yun
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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