Hi all!
I'm searching for a way to calculate a protein's energy from simulation.
Currently, I employ cpptraj to strip nonprotein atoms, then calculate
protein energy from each frame using ParmEd. I have the ff. questions:
01. What is the energy unit of the ParmEd? Is it kcal/mol?
02. Sometimes the term "Egb" shows up in some structures (i.e. crystal).
What is this term for?
03. How do I execute the program to handle multiple coordinate files? Is
there a more streamlined way to do this? Because, I've noticed that ParmEd
takes a very long time to analyze.
Thanks for the time in answering my queries.
--
*Adam Jo J. Elatico*
Science Researcher
University of the Philippines Diliman
Quezon City, Philippines 1101
Phone: +639364081744
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Received on Thu Aug 02 2018 - 01:30:03 PDT
