Hi, I just want to say thank you to everyone who took the time to respond to my post about the VACF of water. I really, really appreciate it.
I made a very silly mistake: I equilibrated the system for 5 ns... only to throw it all away! It was a very big mistake on my part, and without your help, to be honest, I may have blindly gone on making that mistake for a while, although I hope not. So, many thanks for your help, and thank you also for being patient with me. Initially my diffusion coefficient via the integral of the VACF (by the Green-Kubo relation) did not yield the same result as the diffusion coefficient via the mean square displacement... because I was wrongly integrating the normalized VACF! So just in case there are any other novices reading this mailing list, please don't make the same mistakes I have. To obtain the diffusion coefficient from the VACF, be sure to integrate the UNnormalized VACF, using the option -nonormalize in g_velacc. Thanks again, Andrew DeYoung Carnegie Mellon University -- 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
