[gmx-users] Force-switch algorithm

[Mark Abraham]

Hi,

On Mon, Jan 4, 2016 at 9:48 AM Pallavi Banerjee <
pallavisept at students.iiserpune.ac.in> wrote:

> Thank you for your reply, Mark! I have now thought of modifying my input
> potential, that is, making changes to the tabulated form of potential.


Yes, this is what you need to do if somehow you know you need a tabulated
interaction and force-switch. But I can't imagine why you know this, and
are also considering potential-switch...

I
> don't really understand the difference between the algorithms of
> force-switch and potential-switch. Does force-switch algorithm directly act
> on the forces without making changes to the potential?


No, to model actual physics, one should be the derivative of the other. ;-)


> Is the
> potential-switch function the integrated form of the force-switch function
> or is it different altogether?
>

Different altogether, as you can see at
http://manual.gromacs.org/documentation/5.1.1/user-guide/mdp-options.html#van-der-waals.
(I would regard the fact that there's no documentation of the functional
form of the potential-switch as its own terrible warning...)

Mark


>
> Many Thanks!
>
> -Pallavi Banerjee
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