When I test the disk space that I would save by getting rid the water in the trajectory, I found that only make the trajectory 1/4 as large as the original. The trajectory has both position and force.
Yet, the proteins only have about 1/10 the number of atoms of the whole system. Group 0 ( System) has 29859 elements Group 1 ( Protein) has 2598 elements Should the trajectory file size reduced to 1/4 instead of 1/10? The command that I used was: echo -e "1\n1\n" | $GMXHOME/trjconv_d -f $In_Traj -o $Out_Traj -s $In_ptr -pbc mol -ur compact -center -force Thanks again. On Fri, Dec 12, 2014 at 10:31 AM, Johnny Lu <johnny.lu...@gmail.com> wrote: > > Hi. I'm using gromacs 4.6.7 > > If the trr trajectory file is from double precision calculation, and I use > single precision trjconv to make a single precision trr trajectory, how > much precision will I lose in position and in force? > > 1, 0.1, 0.01, or 0.001 angstrom and Newton? > > Is the lost of precision acceptable? > > I noticed that single precision trr seems to take about half the hard disk > space of double precision trr. > > Thank you. > -- 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.
