AW: [gmx-users] g_current

[Nilesh Dhumal]

Hello,

My system is ionic liquids composed of 128 cation (EMIM) and 128 anion 
(ethyl sulfate). I choose system (0) as index group.

Nilesh

> 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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