Dear friends,
I am trying to calculate distance between Center of mass of two groups of
atoms located at two ends of my system using distance command in ptraj. For
calculating the distance between two atoms, its working well with the
following input file,
trajin md_prod_45_ns.trj 1 1000 10
distance x_a :10.O3' :20.O3' out dist_list
But I am not able to mask the group of atoms correctly. Eg. if I want to
measure the distance between the center of mass of O3' atoms of reside 10
13 15 to O3' atoms of 20 25 30, what syntax should I write in ptraj input
file.
If some one has done this before kindly help me.
Thanks
--
*With Regards,
HIMANSHU JOSHI
Graduate Scholar, Center for Condense Matter Theory
Department of Physics IISc.,Bangalore India 560012*
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Received on Thu Aug 08 2013 - 03:30:03 PDT
