Dear All, (Sorry for long mail!)
(Thanks Thomas Schlesier for clarifying previous umbrella queries) I wish to run umbrella samplings using restart file of previous window. e.g. initial distance between A (reference) and B (pulled group) is 1 nm (10 Angs) then I intend to run 10 windows after each 1 Angstrom. Due to some reasons I want to use restart file of previous window, so if suppose 1st window (10 Angstrom window) is done then I will use last restart file of 1st window for 2nd window (9 Angstrom window) (This is different from Justin's tutorial in which initial configurations are generated in single pulling experiment). In such case as I said I want to use last restart of 1st Window for 2nd window so obviously the distance will not be exactly 9 Angstrom between A and B for 1st window restart file. What approach I should use for adjusting initial distance being 9 Angstrom to get initial configuration for 2nd window Knowing the distance between A and B in the restart file of 1st window (say 'x') then for second window y = 9 - x (where x can be > or < 9), First approach: pull_rate1 = (y/1000) or even slower Second approach: pull_init1 = y pull_rate1 = 0.0 Please Note for both the cases I can use pull_vec1 or pull rates (- or +) for positive or negative relative movement to get exact 9 Angstrom window distance regards, Jiomm -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists