You need to set the box vectors with respect to system density or anticipated system density.
Dr. Vitaly V. Chaban On Sun, Jun 29, 2014 at 9:06 PM, Todor Antonijevic <t_ant...@uncg.edu> wrote: > Hi, > > I cannot obtain the last line (box vectors *1.82060 1.82060 1.82060*) of > the .gro file. > > *Can anyone explain me how the last line is calculated?* > > The example is from the manual: > > "MD of 2 waters, t= 0.0 > > 6 > 1WATER OW1 1 0.126 1.624 1.679 0.1227 -0.0580 0.0434 > 1WATER HW2 2 0.190 1.661 1.747 0.8085 0.3191 -0.7791 > 1WATER HW3 3 0.177 1.568 1.613 -0.9045 -2.6469 1.3180 > 2WATER OW1 4 1.275 0.053 0.622 0.2519 0.3140 -0.1734 > 2WATER HW2 5 1.337 0.002 0.680 -1.0641 -1.1349 0.0257 > 2WATER HW3 6 1.326 0.120 0.568 1.9427 -0.8216 -0.0244 > > *1.82060 1.82060 1.82060*" > > Thank you very much > -- > 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.
