[gmx-users] rerun problem

[David van der Spoel]

On Wed, 2003-11-05 at 12:54, Maira d'Alessandro wrote:
>   
> 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? 
>  
Can you give more details about what is different between the original
and the rerun?

> 
> --  
> 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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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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