[gmx-users] LJ-14

[David van der Spoel]

On Wed, 2005-04-20 at 01:21 +0200, strony_w_w_w at op.pl wrote:
>  
> 
> 
>  
> 
> 
> Hi all.
>  
> I did 4ns MD of membrane made of three types of lipids.
> Energies from g_energy:
>  
>  
> Last frame read 1000
>  
> Statistics over 1000001 steps [ 0.0000 thru 2000.0001 ps ], 7 data
> sets
>  
> Energy                      Average       RMSD     Fluct.      Drift
> Tot-Drift
> -------------------------------------------------------------------------------
> LJ-14                       9428.68    119.156    116.566 -0.0427948
> -85.5898
> Coulomb-14                 -54720.9    390.199    389.331  -0.045066
> -90.1321
> LJ (SR)                    -9079.34    421.262    414.621  -0.129049
> -258.098
> Coulomb (SR)                -180533    569.929    564.625   0.134354
> 268.709
> Coulomb (LR)                -119731    151.186    149.017 -0.0441911
> -88.3823
> Potential                   -317483      404.1    396.095  -0.138621
> -277.242
> Total Energy                -265688    371.092     357.53  -0.172181
> -344.363
>  
> gcq#57: "Kissing You is Like Kissing Gravel" (Throwing Muses)
> 
>   
> 
> I don’t understand why is the term  for LJ-14 positive.   What could
> be the problem?
No problem, you should  add the LJ and Coul together and it is negative.
> 
> Please give me some comment on this?
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. 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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