On Wed, 15 Jul 2015 16:20:25 +0200 Julian Zachmann <frankjulian.zachm...@uab.cat> wrote:
> The simulation time for 1ns is quite short of course but I have > 'nstdhdl' put to 10 to get a lot of output. To add to what has been said already: increasing the output within a fixed set of time won't give you any more information. Your data is probably highly correlated. You may want to look into a tool like https://github.com/mobleylab/alchemical-analysis if you haven't done already and have a look how much data survives the correlation analysis implemented in there. Also, check for convergence to see if you have still strongly varying gradients/energies. Something as simple as a block analysis can be very effective. Cheers, Hannes. -- 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.
