[gmx-users] rerun problem

[Maira d'Alessandro]

thank you for your suggestion. 
effectively in my first rerun I had nslist =5, but also with nslist=1 the 
LJ(SR) still have problems even if the other quantities are now in very good 
agreement.  
I report below the all results for the same step 
 
                                                *******   
                LJ(14)      Coulomb             LJ(SR)       Coulomb(SR)      
original       1270.223417  18564.769168      59726.646291  -479536.291776   
               Coulomb(LR)      Potential 
               -100714.158182  -488448.307707 
rerun nslit=5  1269.997266  18562.972545      72114.672713  -479429.595416  
              -100698.935290  -475957.803363 
rerun nslit=1  1270.230418  18564.756291      72109.127365  -479536.522266  
              -100714.149281  -476102.205264 
 
do you have some other suggestion? 
My best regards 
maira 
 
--  
Maira D'Alessandro    
e-mail : m.dalessandro at caspur.it   
   
Post-Doc researcher    
University of Rome "Tor Vergata"     
Dep. of Chemical Science and Technology   
Viale della Ricerca Scientifica, 00133 Roma    
tel 0039(0)672594905 
 
 
Scrive Anton Feenstra <feenstra at chem.vu.nl>: 
 
> Maira d'Alessandro wrote: 
> > As you can see the big problem is in the LJ(SR) rerun which is 
> overestimated. 
> > Do you think that the other quantities are in sufficient agreement or 
there 
> is 
> > some problem also in them? 
>  
> Could the source of these differences be in the neigborlist search? 
> For rerun, this needs to be done every step and IIRC, there was a specific 
> check for that in the code of mdrun (when I wrote it initially). You could 
> check it easily by setting nstlist=1 in the .mdp for the rerun. 
>  
>  
> --  
> Groetjes, 
>  
> Anton 
>   _____________ _______________________________________________________ 
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> |  _   _  ___,| K. Anton Feenstra                                     | 
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