Hi all, I constrained in the .top file some bonds
[ constraints ] ;ai aj type distance 40 41 2 0.1430 47 48 2 0.1430 54 55 2 0.1430 61 62 2 0.1430 After running the simulation for 5ns I get a bond length of 0.23....(out of the .trr file). So I am not sure whats going wrong. This bonds are C O double bonds which have an equilibrium bond length of 0.143nm. Thanks a lot Sebastian -- 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
