Thanks Xavier Then does it matter how many times you vary it, and how large ? In my sampling I have very good histograms up to 2 nm (force constant = 1000 kj/mol), above 2nm they are not. I feel I may have to use a force constant of 500 for the next 3 or 4 windows, and even less again (ca~ 50 kj/mol) beyond that.
Cheers Gavin XAvier Periole wrote: > > On Aug 20, 2010, at 5:12 PM, Gavin Melaugh wrote: > >> Hi all >> >> Is is O.K to use different force constants for different sampling >> windows for the generation of the potential of mean force curves? > Yes. >> >> Many Thanks >> >> Gavin >> -- gmx-users mailing list gmx-users@gromacs.org >> 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 gmx-users-requ...@gromacs.org. >> Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
