AMBER Archive (2009)

Subject: [AMBER] units of measures

From: lorenzo (
Date: Thu Oct 22 2009 - 06:20:26 CDT

Dear all,

I have a question that might sound pedantic, but I got some odd
numerical values while doing umbrella sampling and I would like to check
all the possible causes of error.

My question is: I noticed the consistent use throughout the AMBER manual
of units of measure such as kcal/mol-Å^2, for the stiffness of harmonic
constraints, or even kcal/mol-e for the electrostatic potential. Might I
safely assume that they correspond to kcal/mol/Å^2 and kcal/mol/e or am
I missing something?

Best regards

                        Lorenzo Bongini

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