> I am running a simulation of 50000 time steps and am trying to avoid setting > nstxtcout = 1 or nstxout = 1. The file size becomes unmanageable if I set > either of these two parameters to 1. I do not need the coordinates for all > atoms in the system, just the alpha carbons, which are grouped in the index > file, but I do need coordinates for each time step. Is there any way of > specifying in the parameter file to only output the coordinates for the alpha > carbons? Thanks!
See xtc-grps Start the run with grompp -n index.ndx =============================== Vitaly V. Chaban, Ph.D.(ABD) School of Chemistry V.N. Karazin Kharkiv National University Svoboda sq.,4, Kharkiv 61077, Ukraine email: [email protected],[email protected] skype: vvchaban, mob.: +38-097-8259698 _______________________________________________ gmx-users mailing list [email protected] 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
