[gmx-users] Possibility of adding external forces to simulating molecules

João Henriques joao.m.a.henriques at gmail.com
Tue Jan 30 17:21:37 CET 2018

That sounds like what metadynamics. Is that what you want to do? Can you
elaborate a bit more about the your objective?


On Tue, Jan 30, 2018 at 4:40 PM, Lovuit CHEN <lovuitchen at outlook.com> wrote:

> Hi,
> When doing MD simulation of certain molecule, is it possible to add some
> external forces (besides already generated standard force field) (e.g. add
> some constant to the forces, or to some orders of the position change, etc)
> to one or more atoms in the molecule, to change the equation of motion of
> that particular atom during simulation while keeping everything else
> intact?  Can this be done by changing of parameters of input topology file,
> or maybe other ways around (e.g. small changes of the source code)?
> Thank you very much!
> Lovuit
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