On Fri, Aug 19, 2011 at 20:02, Dr. Vitaly V. Chaban <[email protected]> wrote: > What criterion does the grompp utility use to identify H-atoms when it > is requested in the MDP file to apply constraints=h-bonds? Thanks.
Any atom name starting with H or h (so case-insensitive). Cheers, Bogdan -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
