Thank you Alexander and Quyen. I will try these tools.
Qing At 2020-01-14 01:01:31, "Александр Лашков" <alashko...@gmail.com> wrote: >In pymbar package error estimate directly. Example usage this package for >umbrella sampling can be found on github page for this package >Alexander > >пн, 13 янв. 2020 г., 17:35 Qing Lv <lvqingjie...@163.com>: > >> Dear All, >> >> >> I wonder if the error bars are necessary for umbrella sampling in PMF >> calculation? If yes, how should the error bars be calculated? Need I do 2~3 >> repeats (with different random initial velocites assigned)? >> >> >> Thanks, >> Qing >> -- >> Gromacs Users mailing list >> >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> * For (un)subscribe requests visit >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to gmx-users-requ...@gromacs.org. >> >-- >Gromacs Users mailing list > >* Please search the archive at >http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > >* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >* For (un)subscribe requests visit >https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a >mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.