Hi all, I have a system that consists of two distinct reservoirs filled with water+NaCl connected by a CNT. I want to measure the average number of hydrogen bonds per water in each reservoir as a function of time, but my current workflow for this is far too time-consuming to get any significant resolution:
-Have trjconv dump frames to separate .gro files (for example, in 10ns increments) -use g_select to create a .ndx file with groups for the waters in either reservoir -run g_hbond on the .gro file with the appropriate .ndx file, record the number of hbonds and the number of donors for each reservoir Is there any way I could automate/improve this process? I have ten of these simulations longer than 100 ns to analyze, and I just need more data points than I can crank out manually. Thanks. -- Alex Marshall M.Sc. Candidate Department of Applied Mathematics The University of Western Ontario -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
