hi everyone i'd like to calculate the pmf as a function of the radial distance between 2 groups by umbrella sampling. it looks like this is not currently possible.
if anyone has a hacked version of gromacs to do it, i'd love a copy. but assuming that i have to hack the pull code myself, is there a simple way to call the harmonic bond routine to calculate the force? thanks mo ____________________________________________________________________________________ Don't pick lemons. See all the new 2007 cars at Yahoo! Autos. http://autos.yahoo.com/new_cars.html _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
