Dear all, What should be the format of xvg file for calculating the time correlation function in gromacs? I am using this format(1st and 3rd column are the time steps) 0 -1.73312 0 5.43112 2 -0.84264 2 8.65560 4 -0.89785 4 2.14901 6 1.61325 6 2.87340 8 -2.32500 8 0.48249 10 1.82224 10 -1.97349 12 -4.46258 12 -7.37206 14 -1.92328 14 -3.90647 16 1.59936 16 -2.36261 18 4.20724 18 -4.91194 20 2.94238 20 0.93495
The output is coming as 0.000 1.00000 2.000 0.14903 4.000 0.02809 6.000 -0.53731 8.000 -0.13294 10.000 0.01311 & 0.000 1.00000 2.000 0.80000 4.000 0.56667 6.000 0.30000 8.000 0.00000 10.000 -0.33333 & 0.000 1.00000 2.000 0.65426 4.000 0.38859 6.000 0.18424 8.000 -0.28270 10.000 -0.77704 & The other frames are missing..can you please suggest the exact file format of xvg file to compute time correlation function? -- Best regards, *Shyantani Maiti* -- 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.