Re: [AMBER] Units in dist_vs_t file from SMD simulation

From: Adrian Roitberg <>
Date: Sat, 7 May 2016 19:33:03 -0400

Hi Collin

Indeed, the third column is force (vs t). The units are neither kcal/mol
nor piconewtons.

kcal/mol is a unit of energy not force.

The correct units are (kcal/mol)/Angstrom

On 5/6/16 5:08 PM, Nisler, Collin R. wrote:
> Hello, I ran a steered molecular dynamics simulation using jar=1, and now have the dist_vs_t file. I am fairly certain that the third column of this file is the force of pulling at each step, but I am uncertain what its units are. Is this in kcal/mol, or in piconewtons? Thanks very much.
> Collin Nisler
> _______________________________________________
> AMBER mailing list

Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
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Received on Sat May 07 2016 - 17:00:03 PDT
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