Hi, Actually you are right. The chol.xvg file shows a value of 0.000903331 and NOT 0.000903331*1e-5. I initially thought that the .xvg file purposely doesn't show the "1e-5" value.
But still 0.000903331 is different from 0.0007417 which is displayed on the terminal screen. On Tue, Jul 21, 2015 at 11:18 AM, Chandan Choudhury <iitd...@gmail.com> wrote: > Yeah. > > Generally, what my observation says that in xvg file you have the round up > value which has 4 decimal digits. > But for your one it has 10 decimal degits. > > Can you please try with a higher version- 4.6.x? > > On Tue, Jul 21, 2015 at 10:44 AM, Ganesh Shahane <ganesh7shah...@gmail.com > > > wrote: > > > Hi! > > > > I am using gromacs version 4.5.5. The values are different. The value > > displayed on the terminal screen is 0.0007417*1e-5 cm^2/s while the value > > displayed in the chol.xvg file is 0.000903331*1e-5 cm^2/s. > > > > As you can see, both values are quite close though the value in chol.xvg > > doesn't appear to be round up. > > > > On Tue, Jul 21, 2015 at 10:20 AM, Chandan Choudhury <iitd...@gmail.com> > > wrote: > > > > > Hi!! > > > > > > Are the values different? Can you show us both the values? > > > I presume both values would be same. > > > The value in the xvg file would be round up. > > > > > > Chandan > > > > > > > > > On Tue, Jul 21, 2015 at 1:33 AM, V.V.Chaban <vvcha...@gmail.com> > wrote: > > > > > > > which version fo you use? > > > > > > > > > > > > > > > > > > > > > > > > On Mon, Jul 20, 2015 at 8:28 AM, Ganesh Shahane > > > > <ganesh7shah...@gmail.com> wrote: > > > > > Dear Gromacs Users, > > > > > > > > > > I have performed a simulation of a POPC+Cholesterol bilayer. I wish > > to > > > > know > > > > > the diffusion constant of a particular cholesterol molecule. > Towards > > > > this, > > > > > I performed a g_msd using the command as follows- > > > > > > > > > > g_msd -f 30chol.xtc -s prod.tpr -lateral z -endfit 800000 -n > > index.ndx > > > > -mol > > > > > chol.xvg > > > > > > > > > > where index.ndx contains a single index for the cholesterol atoms > in > > > > > question. In the end, I got 2 different values of diffusion > constant, > > > > with > > > > > one of them being displayed on the terminal screen and the other > > value > > > in > > > > > the chol.xvg file. > > > > > > > > > > Does anyone have any idea as to which value should be taken as the > > > value > > > > of > > > > > diffusion constant? Any help would be appreciated. Thank you! > > > > > > > > > > -- > > > > > Best Regards, > > > > > Ganesh Shahane > > > > > -- > > > > > Gromacs Users mailing list > > > > > > > > > > * Please search the archive at > > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > > > posting! > > > > > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > > > > > * For (un)subscribe requests visit > > > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users > > or > > > > send a mail to gmx-users-requ...@gromacs.org. > > > > -- > > > > Gromacs Users mailing list > > > > > > > > * Please search the archive at > > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > > > posting! > > > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > > > * For (un)subscribe requests visit > > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users > or > > > > send a mail to gmx-users-requ...@gromacs.org. > > > > > > > > > > > > > > > > -- > > > > > > Chandan Kumar Choudhury > > > National Chemical Laboratory, Pune > > > India > > > > > > *"All work and no play makes Jack a dull boy...”* > > > -- > > > Gromacs Users mailing list > > > > > > * Please search the archive at > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > > posting! > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > * For (un)subscribe requests visit > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > > send a mail to gmx-users-requ...@gromacs.org. > > > > > > > > > > > -- > > Best Regards, > > Ganesh Shahane > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > > > > > -- > > Chandan Kumar Choudhury > National Chemical Laboratory, Pune > India > > *"All work and no play makes Jack a dull boy...”* > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. -- Best Regards, Ganesh Shahane -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.