AMBER Archive (2009)

Subject: [AMBER] Re: force units

From: Brad Dickson (adynata_at_gmail.com)
Date: Fri Jun 19 2009 - 08:22:40 CDT

I meant, amu A/ps^2

On Thu, Jun 18, 2009 at 11:31 AM, Brad Dickson <adynata_at_gmail.com> wrote:

> 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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