[gmx-users] Output forces only for select group of atoms
Jacob Alan Spooner
Jacob.Spooner at ufv.ca
Tue Feb 27 22:28:16 CET 2018
Dear GROMACS users,
I am simulating a fairly large system of about 250000 atoms and I want to analyze the forces at each output step for only a select group of about 200 atoms (and actually only the z component of the force but this is less important). My question is whether or not there is a simple way to selectively output forces for only my atoms of interest. I will have long runs and high output frequency so I would really like to avoid having to output force data for the other ~249800 atoms in my system. Any help is greatly appreciated!
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