[AMBER] trajectory momentum for a substructure

From: Taufik Al-Sarraj <taufik.alsarraj.utoronto.ca>
Date: Mon, 08 Mar 2010 13:20:01 -0500


Is there a function in AMBER or ptraj that can calculate the total
velocity or momentum for a substructure.

I'd like to know if a group of atoms are drifting during the simulation,
My simulations are under PBC and with explicit solvent, i would like
these velocity (momentum) numbers for comparison between simulations.

Many thanks,

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Received on Mon Mar 08 2010 - 10:30:03 PST
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