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Hi,<br><br>Which program do want to print more digits?<br><br>PS please don't double post the same question on gmx-developers and gmx-users.<br><br>Berk<br><br>> Date: Tue, 3 Aug 2010 13:26:44 +0200<br>> From: qiaobf@gmail.com<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] Precision in trajectory file<br>> <br>> <br>> The number of digits in .gro( or .pdb) is crudely fixed because of the<br>> format. Otherwise, it cannot be recognized by other softwares, like VMD.<br>> <br>> For the .trr files, I guess, if you are indeed running double-precision<br>> GMX, the leap-frog integrator is using double-precision coordinates, but<br>> the printed value in .trr is also truncated due to the format problem.<br>> <br>> <br>> <br>> Inon Sharony wrote:<br>> > Good afternoon!<br>> ><br>> > It seems to me that although I'm running a double-precision<br>> > installation of GROMACS, the printout to file (of the positions and<br>> > velocities) is of much less precision. i.e. the computation is done on<br>> > numbers with something like 16 significant digits, but the last 10 of<br>> > those are simply truncated and lost (e.g. positions are given in<br>> > single-precision as 0.000 nm, and in double-precision as 0.00000 nm).<br>> > Since I've already spent computation time at getting double-precision,<br>> > I'd like to make use of all of it -- for my own reasons. I already<br>> > searched the manuals, mailing lists and source code for instruction<br>> > but didn't find any.<br>> > Could you please tell me how I can change the number of digits printed<br>> > out (e.g. to the .trr file)? I'm looking for a more elegant solution<br>> > than adding a printf line to the source code. Something along the<br>> > lines of changing the format of numbers in the function that prints to<br>> > .trr .<br>> ><br>> > Thanks in advance!<br>> ><br>> <br>> -- <br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br> </body>
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