[gmx-users] rerun problem

[Maira d'Alessandro]

hi! 
I have just recalculated energy with the rerun option, but I have some 
problems 
with an overestimate of LJ (SR) values with respect to the original energy 
calculation. the Coulombian energy works good but the LJ is about 15000 KJ 
higher. 
I used PME and shake for the simulation with 3.0.3 
I tryed to make rerun with 3.0.3 but it didn't work. 
Then I made the rerun with the 3.1.4 (without contraints) and it reproduced 
all 
the energy components except for the LJ. 
can you give me some information about the way to obtain the correct LJ? 
 
 
--  
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 
 
 
 

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