Thanks for the response Justin. "First, it would be helpful to know which version of Gromacs you're using, especially if this is a bug in an older version. If it is the most current version (4.0.5), it is of much greater interest :)"
I had been using version 3.3.2. "What I don't understand is why you have a group with no name; that shouldn't be. If you're defining AG atoms, then you should have [ System ] and [ AG ]." "I'm assuming you've check the entire [ System ] directive to ensure that all indices are positive? With the generation of a "no-name" group, it is possible that something funky is going on." Upon switching to version 4.0.2, generation of the index file still results in the formation of an empty group; no elements of any of the groups containing negative entries. However, upon running editconf I no longer get an error associated with choosing that group, so I assume the negative indices have vanished and it was in fact a bug in the older version. "Does the command work without the index file? If you're specifying a box to contain the entire system, then you shouldn't need the index file." It does work without the index file, but I wanted to put all my silver atoms in a group so as to be able to freeze them. Cheers, Chris Rowan University of Victoria _______________________________________________ gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
