On Wed, 28 Dec 2016 16:40:49 +0100 Alex <alexanderwie...@gmail.com> wrote:
> Hello Gromacs user, > > I have a free energy simulation converged results harvested by > alchemcial analysis in 15 lambada windows, now, I would like to > increase the number of lambada windows to 20. Would you please let me > know how I can continue my old simulation with 15 windows to 20 > windows? Just add the additional lambda points to your lambda vector and run the simulations for those. For TI analysis this is all you need to do. For FEP style analysis you would need to make sure that you also have the energy projections for the neighbouring lambda(s). You should be able to use the -rerun feature to compute those (but think about nstxout != nstdhdl). -- 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.
