[gmx-users] Output center of mass of each molecules in a system.
Li, Shi
sli259 at g.uky.edu
Thu Jun 8 17:26:49 CEST 2017
Dear GMX users,
I want to output the center of mass of each molecule in my simulation box.
I think I should use gmx traj, with -com option. But this only gave me the
center of mass for the whole system. If my system only contains 100 same
solvent molecules, is there a method to output the center of mass for each
individual molecule in the system?
Thank you for any help!
Shi
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