[gmx-users] are there LJ interactions from periodic images in the z directions with "pbc=xyz" and "ewald_geometry=3dc"?

uot;z" direction, are there? Thanks, -Bohumir -- gmx-users mailing listgmx-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 w

Re: [gmx-users] positions and velocities of COM of whole water molecules instead of those of individual atoms?

he same procedure as with -com is used for each molecule." -Bohumir ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please do

[gmx-users] positions and velocities of COM of whole water molecules instead of those of individual atoms?

s, but not those of individual water atoms - rather of the whole water molecules. Maybe new xdrfile-1.0.tar.gz library can help to convert "traj.trr" file to have molecular COM coordinates and velocities? Thanks for a great tool, -Bohumir ___ gm