Energy for part of system

From: Ralph Jimenez (
Date: Wed Nov 09 2005 - 16:55:14 CST

Hi everyone:
  I'm running simulations on a protein with a cofactor in a periodic
box. How does one output the energies of the total energy, bonded
energy, electrostatic, etc. for only the cofactor?

  Can this information be obtained from the DCD file, or does the
simulation have to be set up to output this information beforehand?


Ralph Jimenez, Ph.D.
JILA and Department of Chemistry
440 UCB
University of Colorado, Boulder
Boulder, CO 80309-0440
Tel: (303) 492-8439
FAX: (303) 492-5235

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