Hi, I hope that all is well. If you have time, I have two questions about index files:
(1) Do you know if there is a limit on the number of entries an index file can have? I am trying to write a shell script which would allow me to run g_traj 200000 times, feeding a different index entry to it on each iteration. This is because I have used g_select to (dynamically) pick out atoms that meet certain criteria. I have 200000 time steps in my trajectory, so I have 200000 entries in my index file. I will try this, but do you have any experience with this about whether such a large index file will work? (2) Normally, when I call any Gromacs program with the -n switch, the program prints to the screen all of the choices available in the index file. I am planning to use the "<<EOF" method for making this choice non-interactive, as described here: http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts#Withi n_Script This works, but the problem is that the program still prints all of the index file selections to the screen, even though the input is now automated from the shell script. This means that the program insists upon printing out all 200000 index selections on each of my 200000 calls to the program, and this can take a lot of time. Do you know if there is a way to suppress the printing of the index files selections and somehow feed input to the program in the background/invisibly? Simply putting & at the end of the command does not seem to work. In other words, is there a way to make commands non-interactive _in the background_? Thank you! Andrew DeYoung Carnegie Mellon University -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
