You can also try: gmxdump -f em.trr | & grep precision Inon Sharony wrote: > The *.gro file always has 3 significant digits, but the *.tpr file > sometimes has the coordinates with 5 significant digits and sometimes > the last two of those are zero. > > > Quoting "Ran Friedman" <[EMAIL PROTECTED]>: > >> >>> How do I get a *.gro file in double-precision, then? The >>> configurations given by the PRODRG server are in 0.000 format, and >>> still I've at least once managed to get double-precision > calculations >>> out of them (right now I'm working on a file for a Pentane > molecule, >>> originally downloaded from PRODRG, but everything's in >>> double-precision). I have to be doing something wrong, if I get >>> single-precision some of the time and double-precision other > times... >> How many significant digits do you have in the .gro file produced > after >> energy minimisation? >> >> >> _______________________________________________ >> gmx-users mailing list gmx-users@gromacs.org >> http://www.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at http://www.gromacs.org/search before > posting! >> Please don't post (un)subscribe requests to the list. Use the >> www interface or send it to [EMAIL PROTECTED] >> Can't post? Read http://www.gromacs.org/mailing_lists/users.php >> > > --Inon Sharony > ×× ×× ×©×¨×× × > +972(3)6407634 > atto.TAU.ac.IL/~inonshar > Please consider your environmental responsibility before printing > this e-mail. > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before > posting! > Please don't post (un)subscribe requests to the list. Use thewww > interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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