Re: [AMBER] Force conversion

From: David A Case <>
Date: Mon, 9 Sep 2019 08:57:07 -0400

On Sun, Sep 08, 2019, Jack Shepherd wrote:
>I'm working with a system with restraints on certain atoms and want to get
>the force applied. I have found the force on these atoms as the
>displacement from the trap centre squared multiplied by my force constant,
>i.e. kx^2.

This is a pretty unusual form for a force: if "k" is indeed a force
constant, then kx^2 will have units of energy, not of force. Check the
units of "k".

> In amber units this is then (I believe) in kCal/Mol/A but I'd
>like it in pN. Does anyone know the conversion?

Many do, but learning how to do this sort of conversion is something you
really need to become comfortable with on your own. (Convert kcal/mol
to Joules, and A to m.)


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Received on Mon Sep 09 2019 - 06:00:07 PDT
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