AMBER Archive (2006)

Subject: AMBER: energy data for limited part of system

From: Tanya Johannsen (tanyajohannsen_at_yahoo.com)
Date: Wed Sep 13 2006 - 12:57:15 CDT

Dear AMBER community:

I would like to record energy data for a limited part
of the system during minimization and molecular
dynamics runs (in addition to calculating the energy
of the entire system). My system has about 2500
protein residues plus a lot of explicit water; I want
the energy of a specific chain of about 400 residues
within that system. Is there any way that it is
possible to do this in AMBER?

Thank you in advance for any suggestions.

Tanya

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