Vince,
The total energy (and components) printed during minimization is in kcal/mol.
Pratul
Pratul K. Agarwal, Ph.D.
(Editorial Board Member: PLoS ONE, Microbial Cell Factories)
Web: http://www.agarwal-lab.org/
On 1/10/2019 11:45 PM, Vasantha Kumar wrote:
Dear Amber
For each NSTEPS during structure minimization AMBER writes the
corresponding energy in the output file, I am wondering what is the
energy unit, is it ca, or kcal or kcal/mol.
With many thanks
Vince
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Received on Fri Jan 11 2019 - 04:30:03 PST
