From: Selemon Bekele (selemon_at_uakron.edu)
Date: Tue Mar 17 2020 - 12:13:20 CDT
Hi there,
I am trying to understand the meaning of the numbers under the "NGRP NST2" section of a PSF file. I have been searching the internet for clues but have not succeeded and am posting the issue to the list as a final resort.
The PSF file is for a simulation with the DRUDE model in NAMD.
27564 0 !NGRP NST2
0 2 0 14 1 0 32 1 0
44 1 0 58 1 0 70 2 0
84 1 0 97 1 0 109 1 0
.
.
.
I figured out that the numbers in columns 1, 4 and 7 are the atom ids in the PSF file of the last atoms in the groups defined
in the residue topology file ( toppar_drude_master_protein_2013f_mod.str). I am not sure what the numbers
0, 1 and 2 represent in the pairs of columns (2,3), (5,6) and (8,9).
Thanks in advance for the help,
Selemon
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