Hi, Thanks for your reply. Forget about C/Fortran. Can I read it by some advanced scripting languages such as python or matlab or JAVA without using any gromacs tool. Is it possible? We notice that there is a big precision difference between .xtc and .trr which affects drastically on the analysis. Basically, I want to read a big .trr file without loosing any digit because it has full precision.
Thanks in advance Sudipta On Sun, Mar 24, 2013 at 12:41 PM, Mark Abraham <[email protected]>wrote: > On Sun, Mar 24, 2013 at 3:35 PM, sudipta <[email protected]> wrote: > > > Hi, > > > > Thank you very much for your reply. I appreciate your answer. However, > if I > > wish to read that file using C/Fortran interface then which C routine > > should be convenient. There are several options. I found another > > tool*gmxdump > > * which basically read the .trr file and gives the output. Can I link > that > > executable with fortran? If so how to do that? I have seen the source > code > > but there are several header files and several routines. I read that C > > program very carefully but it is difficult to figure it out which portion > > is important. Can you guide me in this regard? > > > > If you have to write in FORTRAN, then there's no advantage to using any > interface other than the one in the xdrfile package on the GROMACS website. > That's still not really designed to be callable from FORTRAN, but it's > probably possible. > > Mark > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists > -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
