[gmx-users] How to output a single index group

VENKATESH HARIHARAN vuh105 at psu.edu
Mon Jan 19 17:12:20 CET 2009


I am running a simulation of 50000 time steps and am trying to avoid setting
nstxtcout = 1 or nstxout = 1.  The file size becomes unmanageable if I set
either of these two parameters to 1.  I do not need the coordinates for all
atoms in the system, just the alpha carbons, which are grouped in the index
file, but I do need coordinates for each time step.  Is there any way of
specifying in the parameter file to only output the coordinates for the alpha
carbons?  Thanks!



Venkatesh Hariharan
The Pennsylvania State University
Schreyer Honors College
Undergraduate - Bioengineering

"You must be the change you wish to see in the world."
--Mohandas Karamchand Gandhi

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