Hi all together, I need to calculate the first derivative of the force or the second derivative of the potential. Therefore I need the force on an atom which is shifted out of the minimum along the constrained bond direction for each time step. There in the Gromacs code is the force actually calculated? Does someone has any idea where to start?
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
