Hello, I did a simulation of group pulling using umbrella mode in gromacs 4.0.2 Now I have pullf and pullx files and the trajectory itself. Pullf file show Force vs time dependence using KJ/(mol,mn) as Force units.
How could I transform KJ/mol*nm to kj/mol units? Multiply each step by the length of the string in that moment of time? Is this plot worth using or should I instead do integration for each step over distance to calculate the energy? Thanks _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
