On Tue, Nov 25, 2008 at 01:47, Suman Chakrabarty <[EMAIL PROTECTED]>wrote:
> Dear all, > > I have a very long trajectory split over a large number of files. What > would be the most efficient way to use the analysis programs over them? > Do they support multiple input for trajectory? Or I need to combine all > files into a single one anyway? > You should analyze each individual part on its own, and output the raw data of the result, then average the parts together. For example - say you are interested in coordination number of molecule X: For each part, output both the total number of X's found, plus the total number of X neighbors found. The coordination number is then the sum of neig. divided by the sum of X's, from ALL parts. It might be an issue if each part has different time length, then averaging the coordination number of each part might give more statistical weigh to short parts then they should have. In other words, you should first collect the data of each part together, and only then avg.. --Omer.
_______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
