Hi all together, I am testing the 4.6 dev version of gromacs with heterogeneous acceleration (force field: amber99-ildn) on a 95 residue protein (all atom model) in SPCE and run into major troubles using in the .mdp file option constraints = hbonds with the default lincs parameters. The system is exploding with the standard lincs warning (relative constraint deviation after LINCS ......). Everything is working fine with the option constraints = all-bonds or when I constrain all bonds with hydrogen atoms manually in the .top file (which is a lot of effort). Using gmxdump to search the .tpr file for the constraints I can't find the bond constraints using the constraints = hbonds. Therefore I am wondering if the very useful option is not included in the 4.6 version of grompp or if there is something equal I don't know anything about.
Thank a lot for any response Sebastian -- 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
