Re: [AMBER] Amber energy minimization and the energy unit

From: Pratul Agarwal <>
Date: Fri, 11 Jan 2019 12:19:26 +0000


The total energy (and components) printed during minimization is in kcal/mol.


Pratul K. Agarwal, Ph.D.
(Editorial Board Member: PLoS ONE, Microbial Cell Factories)

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
AMBER mailing list<>

AMBER mailing list
Received on Fri Jan 11 2019 - 04:30:03 PST
Custom Search