> I am doing free energy calculation in Gromacs and want to get an error > estimate of my results. Is it possible to compute the autocorrelation time > of dVpot/dlambda in Gromacs using a certain length of trajectory such as 10 > ns? Thanks a lot
The amount of simulation time required to compute the autocorrelation time of dVpot/dlambda will depend on the timescale of the system. You should be able to use g_analyze to analyze the energy.xvg output, and get an autocorrelation time. If your simulation time is 50x longer than the autocorrelation time, then you are very likely converged. However, if there are very long correlation times, you still might not have captured all of the time dependent variations in Vpot/dlambda. -- 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
