[gmx-users] Possibility of adding external forces to simulating molecules
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:
> 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!
> Gromacs Users mailing list
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users