AW: AW: [gmx-users] g_current

[Nilesh Dhumal]

Hello,

 I am using Gromacs VERSION 4.0.7.

Nilesh


> Hi,
>
>  Which version of gromacs are you using. I am applying this tool also to
> ILs
> and it works fine for me in the release-4-5 branch. It is especially
> strange
> that you have a rotational dipole moment of zero. However, currently I
> have
> no idea where the segfault arises. Especially because you get an output.
> So
> what version you are using?
>
> Cheers,
> Flo
>
>> -----Ursprüngliche Nachricht-----
>> Von: gmx-users-bounces at gromacs.org [mailto:gmx-users-
>> bounces at gromacs.org] Im Auftrag von Nilesh Dhumal
>> Gesendet: Montag, 25. Februar 2013 00:05
>> An: Discussion list for GROMACS users
>> Betreff: Re: AW: [gmx-users] g_current
>>
>> 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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