rs
> Subject: RE: [gmx-users] g_current
>
> Did you get chance to take look at the g_current?
>
> why it is -inf (infinity) at the end with -mc option (mc.xvg).
> >
> >
> >> -Original Message-
> >> From: gmx-users-boun...@gromacs.org [mailto
> -Original Message-
> From: gmx-users-boun...@gromacs.org [mailto:gmx-users-
> boun...@gromacs.org] On Behalf Of Nilesh Dhumal
> Sent: Sunday, September 08, 2013 11:55 PM
> To: Discussion list for GROMACS users
> Subject: RE: [gmx-users] g_current
>
> Did you get chance to ta
Sent: Tuesday, July 09, 2013 5:06 AM
>> To: Discussion list for GROMACS users
>> Subject: RE: [gmx-users] g_current
>>
>> Thanks for reply.
>>
>> Still I have a question why it is -inf (infinity) at the end.
>
> This is a good question. At the momen
> -Original Message-
> From: gmx-users-boun...@gromacs.org [mailto:gmx-users-
> boun...@gromacs.org] On Behalf Of Nilesh Dhumal
> Sent: Tuesday, July 09, 2013 5:06 AM
> To: Discussion list for GROMACS users
> Subject: RE: [gmx-users] g_current
>
> Thanks for re
> spectra for ionic liquids, where this problem is discussed in detail.
>
> Cheers,
> Flo
>
>> -Original Message-
>> From: gmx-users-boun...@gromacs.org [mailto:gmx-users-
>> boun...@gromacs.org] On Behalf Of Nilesh Dhumal
>> Sent: Monday, July 08, 2013 10:32
cs.org [mailto:gmx-users-
> boun...@gromacs.org] On Behalf Of Nilesh Dhumal
> Sent: Monday, July 08, 2013 10:32 PM
> To: gmx-users@gromacs.org
> Subject: [gmx-users] g_current
>
> Hello,
> I am calculating the correlation of rotational and translation dipole
> moment of ionic liquids.
Hello,
I am calculating the correlation of rotational and translation dipole
moment of ionic liquids. I run the 1 ns simulation and saved the
trajectory at 1 fs.
g_current -f md.trr -s md.tpr -n index.ndx -mc
I selected "system" group.
Here I pasted the initial j(t) vales and the final value is
ff: Re: AW: AW: AW: AW: AW: AW: AW: [gmx-users] g_current
>
> Hello,
>
> I run a 500ps simulation and save the trajectory each 3fs.
>
> g_current work till 498ps and later it shows -nan.
>
> Can you tell where is the problem
>
> Nilesh
>
>
> > Hi,
>
Ursprüngliche Nachricht-
>> Von: gmx-users-boun...@gromacs.org [mailto:gmx-users-
>> boun...@gromacs.org] Im Auftrag von Florian Dommert
>> Gesendet: Mittwoch, 27. Februar 2013 18:46
>> An: 'Discussion list for GROMACS users'
>> Betreff: AW: AW: AW: AW: AW: AW:
Ursprüngliche Nachricht-
>> Von: gmx-users-boun...@gromacs.org [mailto:gmx-users-
>> boun...@gromacs.org] Im Auftrag von Florian Dommert
>> Gesendet: Mittwoch, 27. Februar 2013 18:46
>> An: 'Discussion list for GROMACS users'
>> Betreff: AW: AW: AW: AW: AW: AW:
An: 'Discussion list for GROMACS users'
> Betreff: AW: AW: AW: AW: AW: AW: AW: [gmx-users] g_current
>
> > -Ursprüngliche Nachricht-
> > Von: gmx-users-boun...@gromacs.org [mailto:gmx-users-
> > boun...@gromacs.org] Im Auftrag von Nilesh Dhumal
> > G
> -Ursprüngliche Nachricht-
> Von: gmx-users-boun...@gromacs.org [mailto:gmx-users-
> boun...@gromacs.org] Im Auftrag von Nilesh Dhumal
> Gesendet: Mittwoch, 27. Februar 2013 17:38
> An: Discussion list for GROMACS users
> Betreff: Re: AW: AW: AW: AW: AW: AW: [gm
gt;> boun...@gromacs.org] Im Auftrag von Nilesh Dhumal
>> Gesendet: Mittwoch, 27. Februar 2013 15:26
>> An: Discussion list for GROMACS users
>> Betreff: Re: AW: AW: AW: AW: AW: [gmx-users] g_current
>>
>> Hello,
>>
>> Yes. Segfault is solved. I saving vel
Mittwoch, 27. Februar 2013 15:26
> An: Discussion list for GROMACS users
> Betreff: Re: AW: AW: AW: AW: AW: [gmx-users] g_current
>
> Hello,
>
> Yes. Segfault is solved. I saving velocites and coordinates at 2 ps.
>
> Nilesh
>
> > Hi,
> >
> > At leas
6. Februar 2013 17:50
>> An: Discussion list for GROMACS users
>> Betreff: Re: AW: AW: AW: AW: [gmx-users] g_current
>>
>> Hello,
>>
>> I didn't get any segmental fault if I use Gromacs Version 4.5.5.
>>
>> g_current -f md.trr -s md.tpr -mc
&
achricht-
> Von: gmx-users-boun...@gromacs.org [mailto:gmx-users-
> boun...@gromacs.org] Im Auftrag von Nilesh Dhumal
> Gesendet: Dienstag, 26. Februar 2013 17:50
> An: Discussion list for GROMACS users
> Betreff: Re: AW: AW: AW: AW: [gmx-users] g_current
>
> Hello,
>
> I didn
gart
>
> Tel.: 0711-68563613
> Fax: 0711-68563658
>
>
>> -Ursprüngliche Nachricht-
>> Von: gmx-users-boun...@gromacs.org [mailto:gmx-users-
>> boun...@gromacs.org] Im Auftrag von Nilesh Dhumal
>> Gesendet: Montag, 25. Februar 2013 15:35
>> An: Discussion list
to:gmx-users-
> boun...@gromacs.org] Im Auftrag von Nilesh Dhumal
> Gesendet: Montag, 25. Februar 2013 15:35
> An: Discussion list for GROMACS users
> Betreff: Re: AW: AW: AW: [gmx-users] g_current
>
> Hello,
>
> Thanks.
>
> I will update Gromacs version. Can
ht-
>> Von: gmx-users-boun...@gromacs.org [mailto:gmx-users-
>> boun...@gromacs.org] Im Auftrag von Nilesh Dhumal
>> Gesendet: Montag, 25. Februar 2013 14:00
>> An: Discussion list for GROMACS users
>> Betreff: Re: AW: AW: [gmx-users] g_current
>>
>> Hello
t; Betreff: Re: AW: AW: [gmx-users] g_current
>
> 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 th
; boun...@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 an
t; 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 abo
[mailto:gmx-users-
>> boun...@gromacs.org] Im Auftrag von Nilesh Dhumal
>> Gesendet: Samstag, 23. Februar 2013 16:17
>> An: gmx-users@gromacs.org
>> Betreff: [gmx-users] g_current
>>
>> Hello,
>>
>> I am calculating the correlation of the rotational and
che Nachricht-
> Von: gmx-users-boun...@gromacs.org [mailto:gmx-users-
> boun...@gromacs.org] Im Auftrag von Nilesh Dhumal
> Gesendet: Samstag, 23. Februar 2013 16:17
> An: gmx-users@gromacs.org
> Betreff: [gmx-users] g_current
>
> Hello,
>
> I am calculating the cor
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 3.002
Prefactor fit E-H: 1 / 6.0*V*k_B*T: 2.45747e-
Hi Flo,
Do you imply that conductivity and dielectric constant from g_current
go to the error stream? But why, if these are not errors
Vitaly
On Wed, May 11, 2011 at 5:07 AM, Dommert Florian
wrote:
> Hello Vitaly,
>
> the intention to write out informations to the stdout and the stderr wa
Hello Vitaly,
the intention to write out informations to the stdout and the stderr was
that you have the ability to sort it during the analysis. However as
Justin mentionen >& will write all open pipes into one file.
Cheers,
Flo
On Tue, 2011-05-10 at 13:16 -0400, Vitaly Chaban wrote:
> Thanks,
Thanks, Justin! Great solution.
On Tue, May 10, 2011 at 12:57 PM, Justin A. Lemkul wrote:
>
>
> Vitaly Chaban wrote:
>>
>> I have a pure linux question. When using g_current and trying to
>> redirect its output to the file, e.g.
>>
>> g_current -temp $TEMPER -b $conduct_b -e $conduct_e << EOF >>
Vitaly Chaban wrote:
I have a pure linux question. When using g_current and trying to
redirect its output to the file, e.g.
g_current -temp $TEMPER -b $conduct_b -e $conduct_e << EOF >> output
0
EOF
only a part of output is written to the file ("output")
Here is what is actually written to t
I have a pure linux question. When using g_current and trying to
redirect its output to the file, e.g.
g_current -temp $TEMPER -b $conduct_b -e $conduct_e << EOF >> output
0
EOF
only a part of output is written to the file ("output")
Here is what is actually written to the file:
Selected 0: 'Sy
Hello Andrew,
g_current was created in order to calculate the current autocorrelation
function, conductivity and dielectric constant of an ionic system. Our
group has written an article describing the methods applied in this
tool ( J. Chem. Phys. 129(22)(224501), 2008 ), so perhaps a look int
Does anyone know of a reference (besides the manual) for the
calculations performed by g_current?
Thank you,
Andrew
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