AW: [gmx-users] g_current

[Florian Dommert]

Hi,

 Can you be a little bit more specific about your system, and what you have
chosen as index groups ?

/Flo

-------
Florian Dommert
Dipl. Phys.

Institut für Computerphysik
Universität Stuttgart
Allmandring 3
D-70569 Stuttgart

Tel.: 0711-68563613
Fax: 0711-68563658

> -----Ursprüngliche Nachricht-----
> Von: gmx-users-bounces at gromacs.org [mailto:gmx-users-
> bounces at gromacs.org] Im Auftrag von Nilesh Dhumal
> Gesendet: Samstag, 23. Februar 2013 16:17
> An: gmx-users at gromacs.org
> Betreff: [gmx-users] g_current
> 
> Hello,
> 
> I am calculating the correlation of the rotational and translational
dipole
> moment of the system using g_current.
> 
> I used following command
> 
> g_current -f md.trr -s md.tpr –mc
> 
> It crashed with segmental fault.
> Last frame      15000 time 30000.002
> Prefactor fit E-H: 1 / 6.0*V*k_B*T: 2.45747e-11
> 
> 
> Average translational dipole moment M_J [enm] after 15001 frames (|M|^2):
> -0.000000 -0.000000 -0.000000 (0.000000)
> 
> 
> Average molecular dipole moment M_D [enm] after 15001 frames (|M|^2):
> -7.281919 17.954138 5.845435 (490.493744)
> 
> ********************************************
> 
> Absolute values:
>  epsilon=2723.718750
>  <M_D^2> , <M_J^2>, <(M_J*M_D)^2>:  (490.493744, 0.000000, -0.000003)
> 
> ********************************************
> 
> 
> Fluctuations:
>  epsilon=450.336090
> 
> 
>  deltaM_D , deltaM_J, deltaM_JD:  (80.947235, 0.000000, 0.000000)
> 
> ********************************************
> 
> Static dielectric constant using integral and fluctuations: 450.336090
> 
>  < M_JM_D > via integral:  -0.000
> 
> ***************************************************
> 
> Average volume V=42.031509 nm^3 at T=300.000000 K and corresponding
> refactor 1.0 / 3.0*V*k_B*T*EPSILON_0: 5.550975
> 
> Start fit at 98.000008 ps (100.000000).
> End fit at 398.000031 ps (400.000000).
> 
> Einstein-Helfand fit to the MSD of the translational dipole moment yields:
> 
> sigma=0.0000
> translational fraction of M^2: 0.0000
> Dielectric constant using EH: 2723.7188
> Segmentation fault
> 
> 
> Can you whats the problem?
> 
> Nilesh
> 
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