AMBER Archive (2009)

Subject: [AMBER] Re: force units

From: Brad Dickson (adynata_at_gmail.com)
Date: Thu Jun 18 2009 - 04:31:16 CDT

The force should be amu A/ps? So from kcal/mole/A a factor of 418.x is
required?

thanks

On Thu, Jun 18, 2009 at 9:14 AM, Brad Dickson <adynata_at_gmail.com> wrote:

> What are the operational, or internal, units of force in AMBER9? I saw an
> email reporting the force dump is in kcal/mole/A and another email reporting
> the internal units of velocity are A/(1/20.455 ps). Where is this kind of
> information listed? I cannot find this in the manual and the link in one of
> the old emails (http://ambermd.org/formats.htm) is a dead link now.
>
> I simply want to know the units of the force array, as it is passed to the
> integrator.
>
> thanks
>
> -brad
>
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