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? 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
