Hello all,
I am currently working on modeling systems of NxN polymer sheets, and I needed to print radius of gyration tensors for each sheet (labeled as a molecule) in the system. I am using the compute gyration/molecule command to calculate values for each sheet, generating a global array of values for each of the sheets in the system.
I am using the fix print command to print the values to a text file, using variables to represent each compute element. It seems each element of the array has to be specified to get the info to print with this command. This would be fine for small systems, but it is a problem for the work I’m doing since there are large numbers of sheets in the systems, and we are varying the numbers of sheets in the system, so the input file would have to change all the time.
My question is: Is there an output command that I can use to make this simple and versatile enough to accommodate varying and large numbers of atoms by outputting it as an array or some other form?
Thanks,
Jeff