Thanks, Ross and Vitaly. I think I'll try to use the "potential" term
whenever possible.
While we're on it: how did the term "potential of mean force" emerge?
When do we typically use it? The name suggests that certain interactions
are incorporated only in average -- which ones?
Cheers,
Jan-Philip
On 11/14/2011 08:24 PM, Ross Walker wrote:
> Hi Jan,
>
> No I do not think it would he wrong to use FF99SB potential. I think the term force field is a historical one that probably derives from the fact that it is the derivative of the potential (i.e. The force) that is actually used in MD simulations rather than the potential.
>
> People typically write the AMBER equation in publications in terms of the energy but in reality what they are actually calculating in each time step is the force.
>
> All the best
> Ross
>
>
>
> On Nov 14, 2011, at 11:15, Jan-Philip Gehrcke<jgehrcke.googlemail.com> wrote:
>
>> Hey,
>>
>> for the short time I am dealing with MD, I am wondering why the term
>> "force field" was established and is so much more common than
>> "potential". In my eyes, we are dealing with parameters for potential
>> functions. Would it be weird or even wrong to use the term "Amber 99 SB
>> potential" in a publication?
>>
>> Thanks for clarification,
>>
>> Jan-Philip
>>
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>
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Received on Tue Nov 15 2011 - 04:00:02 PST
