RE: [gmx-users] g_current

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 take look at the g_current? why it is -inf (infinity) at the end with -mc option (mc.xvg). -Original Message- From: gmx

RE: [gmx-users] g_current

-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 take look at the g_current? why

RE: [gmx-users] g_current

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 moment, the only thing I can imagine is a faulty normalization, because the value of the integral at t=0

RE: [gmx-users] g_current

-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 reply. Still I have a question

[gmx-users] g_current

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

RE: [gmx-users] g_current

-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. I run the 1 ns simulation and saved

RE: [gmx-users] g_current

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 PM To: gmx-users@gromacs.org Subject: [gmx-users] g_current Hello, I am calculating

AW: AW: AW: AW: AW: AW: AW: AW: [gmx-users] g_current

: 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, Now I've tested the version of g_current in 4.6 and for me it works fine. /Flo

Re: AW: AW: AW: AW: AW: AW: AW: [gmx-users] g_current

-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: AW: [gmx-users] g_current -Ursprüngliche Nachricht- Von: gmx-users-boun

Re: AW: AW: AW: AW: AW: AW: AW: [gmx-users] g_current

-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: AW: [gmx-users] g_current -Ursprüngliche Nachricht- Von: gmx-users-boun

AW: AW: AW: AW: AW: AW: AW: [gmx-users] g_current

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 Gesendet: Mittwoch, 27. Februar 2013 17:38 An: Discussion list for GROMACS

Re: AW: [gmx-users] g_current

. Februar 2013 16:17 An: gmx-users@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

Re: [gmx-users] g_current and output redirection

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,

Re: [gmx-users] g_current and output redirection

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 domm...@icp.uni-stuttgart.de wrote: Hello Vitaly, the intention to write out informations to

[gmx-users] g_current and output redirection

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: 'System'

Re: [gmx-users] g_current and output redirection

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 the

Re: [gmx-users] g_current and output redirection

Thanks, Justin! Great solution. On Tue, May 10, 2011 at 12:57 PM, Justin A. Lemkul jalem...@vt.edu 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

Re: [gmx-users] g_current

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

[gmx-users] g_current

Does anyone know of a reference (besides the manual) for the calculations performed by g_current? Thank you, Andrew ___ gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at