Hello, I am trying to get the energies of individual waters in a trajectory. I am currently using an index file that defines each water individually, but, since I have ~9000 waters and can only define 254 energygrps at a time, this gets ugly quickly. I found some discussion in the list archices about possibly creating a module (g_strain) or adding an option to gmxdump that would allow energy dumps of all atoms or pairs. Has anything like this been developed? Or should I continue with my ugly hacks?
Thanks, Ryan Day Department of Physics Rensselaer Polytechnic Institute _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
