[gmx-users] Morse potential

[Mark Abraham]

Hi,

Adding a constant potential does nothing during the simulation (which
depends on the energy gradient, ie. forces). So, you can simply add this
term in whatever post-processing you are doing.

Mark

On Mon, Apr 6, 2015 at 5:54 PM, Ting Zheng <zhengting.yq at gmail.com> wrote:

> Dear GMX Users,
>
> As known that the morse potential in gromacs has a format of [image: V(r) =
> D_e ( 1-e^{-a(r-r_e)} )^2]. But in my system , a value of -De should be
> added in the system and the final format of the morse potential should be
> like [image: V(r) = D_e (( 1-e^{-a(r-r_e)} )^2 -1)]. So my question is how
> and where should modify the files that could add this constant value to the
> morse potential ?  Many Thanks
>
> Ting
> --
> 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.
>