On Tue, May 18, 2010 at 2:00 PM, Gaurav Goel <gauravgoel...@gmail.com>wrote:
> Hello gmx-users users :) > > I am modifying the 'g_msd' utility to be able to calculate viscosities > using the corresponding Einstein relationship according to equation > 3.14 in Helfand E., Physical Review, 119, 1, 1960. The equation is > similar to the mean-square displacement equation for self-diffusion > coefficient with the position vector 'r_i ' replaced by 'r_ix p_iy' > where p_iy is the particle momenta in y-direction. > > So basically I need to be able to read both position and velocities > from the trajectory. Presently, gmx_msd.c uses 'read_first_x' and > 'read_next_x' to read the coordinates. Can you please comment on how I > can modify this code to read the corresponding velocities? > You could write your own little code to do that, see below for reading gro format http://manual.gromacs.org/current/online/gro.html amit > > Any help is greatly appreciated. > > thanks, > Gaurav > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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