Hi All, I am wondering how atoms are assigned to charge groups when a .gro file is run through x2top. I have a structure in a .gro file where not all the atoms in sequential order are adjacent to one another, yet x2top seems to assign them to the same charge group. For example, atoms 1301 to 1348 are assigned to the same charge group yet only atoms 1301 to 1324 are adjacent to one another and atoms 1325 to 1348 are adjacent to one another but atoms 1301-1324 are separated by a distance of 5 nm from atoms 1325-1348 and clearly they should not be assigned to the same charge group.
Thanks or your help. Darrell _______________________________________________ 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
